Pub Date : 2000-11-01DOI: 10.1080/10641220009351427
G. Martinez, Cabañas R Teran, Ochoa A Tlapanco, A. Toscano, R. Cruz-Almanza
Abstract New complexes 2 and 3 between [60]- and [70] fullerenes with resorcinarene 1 were prepared and characterized by spectroscopic methods. Resorcinarene 1 was studied in solution by NMR and in the solid state by CP-MAS NMR and X-ray diffraction. The macrocycle 1 can guest one [60]- or [70] fullerene molecule in its structure. For the complexes 2 and 3, π-π, CH-π and n-π interactions were observed by 13C CP-MAS and FTIR analysis data.
{"title":"Supramolecular Complexes between Fullerene [60]- and [70], and resorcinarene","authors":"G. Martinez, Cabañas R Teran, Ochoa A Tlapanco, A. Toscano, R. Cruz-Almanza","doi":"10.1080/10641220009351427","DOIUrl":"https://doi.org/10.1080/10641220009351427","url":null,"abstract":"Abstract New complexes 2 and 3 between [60]- and [70] fullerenes with resorcinarene 1 were prepared and characterized by spectroscopic methods. Resorcinarene 1 was studied in solution by NMR and in the solid state by CP-MAS NMR and X-ray diffraction. The macrocycle 1 can guest one [60]- or [70] fullerene molecule in its structure. For the complexes 2 and 3, π-π, CH-π and n-π interactions were observed by 13C CP-MAS and FTIR analysis data.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"10 1","pages":"475 - 482"},"PeriodicalIF":0.0,"publicationDate":"2000-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83666896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-11-01DOI: 10.1080/10641220009351436
Xiang Zhao, Z. Slanina, M. Ozawa, E. Ōsawa, Pradeep Deota, K. Tanabe
Abstract C32 cages built from four-, five-, six-, and seven-membered rings are computed. The computations are primarily performed with semiempirical quantum-chemical methods (AM1, PM3, SAM1), and altogether 199 cages are optimized. The energetics is further checked through ab initio HF SCF computations with the standard 3-21G basis set, and also by density functional theory at the B3LYP level in the standard 6-31G* basis set. All five levels of theory suggest a D4d cage (two four-membered rings, eight pentagons, eight hexagons) as the lowest-energy structure. Temperature effects are treated in the terms of partition functions so that the entropy contributions are considered accordingly. The thermodynamic treatment points out five cages significantly populated at high temperatures. At very high temperatures the structure lowest in energy is not the most abundant isomer. There are just six conventional fullerenes C32, built exclusively from pentagons and hexagons, however, only two of them show significant populations at high temperatures. The remaining three relatively stable cages contain at least one four-membered ring. No structure with a heptagon shows a non-negligible concentration at high temperatures. The study suggests that in the non-IPR region the quasi-fullerene cages with four-membered rings can in some cases be more important than the conventional fullerenes built from pentagons and hexagons only.
{"title":"C32: Computations of Low-Energy Cages with Four-Membered Rings","authors":"Xiang Zhao, Z. Slanina, M. Ozawa, E. Ōsawa, Pradeep Deota, K. Tanabe","doi":"10.1080/10641220009351436","DOIUrl":"https://doi.org/10.1080/10641220009351436","url":null,"abstract":"Abstract C32 cages built from four-, five-, six-, and seven-membered rings are computed. The computations are primarily performed with semiempirical quantum-chemical methods (AM1, PM3, SAM1), and altogether 199 cages are optimized. The energetics is further checked through ab initio HF SCF computations with the standard 3-21G basis set, and also by density functional theory at the B3LYP level in the standard 6-31G* basis set. All five levels of theory suggest a D4d cage (two four-membered rings, eight pentagons, eight hexagons) as the lowest-energy structure. Temperature effects are treated in the terms of partition functions so that the entropy contributions are considered accordingly. The thermodynamic treatment points out five cages significantly populated at high temperatures. At very high temperatures the structure lowest in energy is not the most abundant isomer. There are just six conventional fullerenes C32, built exclusively from pentagons and hexagons, however, only two of them show significant populations at high temperatures. The remaining three relatively stable cages contain at least one four-membered ring. No structure with a heptagon shows a non-negligible concentration at high temperatures. The study suggests that in the non-IPR region the quasi-fullerene cages with four-membered rings can in some cases be more important than the conventional fullerenes built from pentagons and hexagons only.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"162 1","pages":"595 - 613"},"PeriodicalIF":0.0,"publicationDate":"2000-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80250435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-11-01DOI: 10.1080/10641220009351430
P. Troshin, Y. Mackeyev, N. Chelovskaya, Y. Slovokhotov, O. Boltalina, L. Sidorov
Abstract The binary systems fluorofullerene - aliphatic hydrocarbon with normal structure were studied. The fluorofullerenes C60F48 and C60F48 were found to form molecular solvates with n-pentane, n-hexane, n-heptane, n-nonane, n-decane and n-undecane. Thermal gravimetry was used to estimate the mole composition of the solvates, differential scanning calorimetry - the dynamics of their decomposition and X-ray powder diffraction - the crystal structure of the solvates. The solubility of C60F48 in alkanes at room temperature was determined and dependence of solubility upon properties of solvates was shown.
{"title":"Solvates of the Fluorofullerenes C60F46 AND C60F48 with Aliphatic Hydrocarbons","authors":"P. Troshin, Y. Mackeyev, N. Chelovskaya, Y. Slovokhotov, O. Boltalina, L. Sidorov","doi":"10.1080/10641220009351430","DOIUrl":"https://doi.org/10.1080/10641220009351430","url":null,"abstract":"Abstract The binary systems fluorofullerene - aliphatic hydrocarbon with normal structure were studied. The fluorofullerenes C60F48 and C60F48 were found to form molecular solvates with n-pentane, n-hexane, n-heptane, n-nonane, n-decane and n-undecane. Thermal gravimetry was used to estimate the mole composition of the solvates, differential scanning calorimetry - the dynamics of their decomposition and X-ray powder diffraction - the crystal structure of the solvates. The solubility of C60F48 in alkanes at room temperature was determined and dependence of solubility upon properties of solvates was shown.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"94 1","pages":"501 - 517"},"PeriodicalIF":0.0,"publicationDate":"2000-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78103071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-11-01DOI: 10.1080/10641220009351437
L. Bulavin, I. Adamenko, V. I. Sysoev, Y. Prylutskyy, P. Scharff, A. Graja
Abstract A detailed theoretical study of the phase (P-T) diagram of fullerene C60 is carried out using both the thermodynamic principles and the calculated model based on the rigid molecules interacting via the (n-m) potential model.
{"title":"The Model Calculation of the Phase (P-T) Diagram for Fullerene C60","authors":"L. Bulavin, I. Adamenko, V. I. Sysoev, Y. Prylutskyy, P. Scharff, A. Graja","doi":"10.1080/10641220009351437","DOIUrl":"https://doi.org/10.1080/10641220009351437","url":null,"abstract":"Abstract A detailed theoretical study of the phase (P-T) diagram of fullerene C60 is carried out using both the thermodynamic principles and the calculated model based on the rigid molecules interacting via the (n-m) potential model.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"43 1","pages":"615 - 622"},"PeriodicalIF":0.0,"publicationDate":"2000-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80644442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351419
Z. Slanina, Xiang Zhao, E. Ōsawa, L. Adamowicz
Abstract Recently, a linear structure of C13 was observed and its infrared spectrum recorded. Computations of the linear and cyclic structures of C13 are thus presented. The computations are performed at ab initio level using the standard 6-31G* basis set. Electron correlation is treated by density functional theory (Becke3LYP) and perturbation treatment (MP2=FC). With the density-functional approach the standard 6-311G* and 6-311G(2d,p) basis sets are applied, too. In all the treatments the cyclic structure (C 2v symmetry) is located about 90 kJ/mol below the linear form (D ∞h symmetry), while a tricyclic structure is considerably higher in energy (about 280 kJ/mol above the monocyclic species). Even at high temperatures the linear form represents less than 10% of the equilibrium isomeric mixture. Computed IR spectra are also reported. The stability evaluation corresponds to the findings of ion chromatography.
{"title":"Cyclic and Linear Structures of C13: A Computational Study","authors":"Z. Slanina, Xiang Zhao, E. Ōsawa, L. Adamowicz","doi":"10.1080/10641220009351419","DOIUrl":"https://doi.org/10.1080/10641220009351419","url":null,"abstract":"Abstract Recently, a linear structure of C13 was observed and its infrared spectrum recorded. Computations of the linear and cyclic structures of C13 are thus presented. The computations are performed at ab initio level using the standard 6-31G* basis set. Electron correlation is treated by density functional theory (Becke3LYP) and perturbation treatment (MP2=FC). With the density-functional approach the standard 6-311G* and 6-311G(2d,p) basis sets are applied, too. In all the treatments the cyclic structure (C 2v symmetry) is located about 90 kJ/mol below the linear form (D ∞h symmetry), while a tricyclic structure is considerably higher in energy (about 280 kJ/mol above the monocyclic species). Even at high temperatures the linear form represents less than 10% of the equilibrium isomeric mixture. Computed IR spectra are also reported. The stability evaluation corresponds to the findings of ion chromatography.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"125 1","pages":"369 - 383"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75908509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351413
L. Bočánek, B. Handlířová, J. Humlíček, T. Manh, H. Sitter
Abstract We examine the temperature-induced changes of the optical spectra of thin C60 films deposited on silicon and gold. We have used thermoreflectance to study the spectral response of the lowest electronic states. We have found strong effects related to the phase transition and freezing of the rotations of C60 molecules upon cooling.
{"title":"Temperature Dependence of Optical Spectra of C60 Thin Films","authors":"L. Bočánek, B. Handlířová, J. Humlíček, T. Manh, H. Sitter","doi":"10.1080/10641220009351413","DOIUrl":"https://doi.org/10.1080/10641220009351413","url":null,"abstract":"Abstract We examine the temperature-induced changes of the optical spectra of thin C60 films deposited on silicon and gold. We have used thermoreflectance to study the spectral response of the lowest electronic states. We have found strong effects related to the phase transition and freezing of the rotations of C60 molecules upon cooling.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"21 1","pages":"267 - 278"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82934349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351417
J. Rathouský, A. Zukal
Abstract The adsorption of krypton and cyclopentane on C60 has been compared with that on reference carbon adsorbents. From krypton adsorption isotherms it follows that the fresh surface of C60 has similar adsorption properties as electrochemical carbon. Cyclopentane molecules penetrate into the bulk of C60 crystals and are localized in the octahedral interstices between fullerene molecules.
{"title":"Adsorption of Krypton and Cyclopentane on C60: An Experimental Study","authors":"J. Rathouský, A. Zukal","doi":"10.1080/10641220009351417","DOIUrl":"https://doi.org/10.1080/10641220009351417","url":null,"abstract":"Abstract The adsorption of krypton and cyclopentane on C60 has been compared with that on reference carbon adsorbents. From krypton adsorption isotherms it follows that the fresh surface of C60 has similar adsorption properties as electrochemical carbon. Cyclopentane molecules penetrate into the bulk of C60 crystals and are localized in the octahedral interstices between fullerene molecules.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"9 1","pages":"337 - 350"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78747877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351424
J. Jehlička, M. Ozawa, Z. Slanina, E. Ōsawa
Abstract At Mitov solid bitumens occur in pillow lavas cutting black shale formation of Precambrian age. They represent non-graphitised carbons and contain about 0.2 ppm of C60.
{"title":"Fullerenes in Solid Bitumens from Pillow Lavas of Precambrian Age (MÍTOV, Bohemian Massif)","authors":"J. Jehlička, M. Ozawa, Z. Slanina, E. Ōsawa","doi":"10.1080/10641220009351424","DOIUrl":"https://doi.org/10.1080/10641220009351424","url":null,"abstract":"Abstract At Mitov solid bitumens occur in pillow lavas cutting black shale formation of Precambrian age. They represent non-graphitised carbons and contain about 0.2 ppm of C60.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"36 1","pages":"449 - 452"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89745479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351415
L. Juha, M. Fárníková, V. Hamplová, J. Kodymová, A. Müllerová, J. Krása, L. Laska, O. Špalek, P. Kubát, L. Stibor, E. Koudoumas, S. Couris
Abstract Experiments designed to clarify the role of molecular oxygen in the photolysis of fullerene are described. The formation of oxygen-fullerene adducts, both in fullerene solutions in various solvents and in micro-crystallites formed by evaporating these solutions, and their photolysis was studied under various experimental conditions. The results confirm that the role of oxygen in the photolysis process in these systems is ambivalent and highly dependent on the conditions under which the irradiation of the fullerenes occurs (wavelength and intensity of the photolyzing radiation, character of the solvent molecules, presence of additional molecules in the solvent-fullerene-oxygen system, etc.).
{"title":"The Role of the Oxygen Molecule in the Photolysis of Fullerenes","authors":"L. Juha, M. Fárníková, V. Hamplová, J. Kodymová, A. Müllerová, J. Krása, L. Laska, O. Špalek, P. Kubát, L. Stibor, E. Koudoumas, S. Couris","doi":"10.1080/10641220009351415","DOIUrl":"https://doi.org/10.1080/10641220009351415","url":null,"abstract":"Abstract Experiments designed to clarify the role of molecular oxygen in the photolysis of fullerene are described. The formation of oxygen-fullerene adducts, both in fullerene solutions in various solvents and in micro-crystallites formed by evaporating these solutions, and their photolysis was studied under various experimental conditions. The results confirm that the role of oxygen in the photolysis process in these systems is ambivalent and highly dependent on the conditions under which the irradiation of the fullerenes occurs (wavelength and intensity of the photolyzing radiation, character of the solvent molecules, presence of additional molecules in the solvent-fullerene-oxygen system, etc.).","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"73 1","pages":"289 - 318"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81200675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2000-07-01DOI: 10.1080/10641220009351414
V. Hnatowicz, J. Vacik, D. Fink, R. Klett
Abstract 100 keV Ar+and Kr+ ions were implanted into fullerene films up to fluences which exceed the fullerene destruction threshold. The depth profiles of implanted atoms were measured using conventional RBS techniques. The depth profile parameters differ significantly from theoretical estimates and with increasing ion fluence the depth profiles move to the sample surface. This suggests a high degree of fullerene sputtering. In annealing experiments at temperatures up to 375 °C no significant changes of the depth profiles were observed.
{"title":"Rare-Gas Implantation and Damage of Fullerene at High Fluence","authors":"V. Hnatowicz, J. Vacik, D. Fink, R. Klett","doi":"10.1080/10641220009351414","DOIUrl":"https://doi.org/10.1080/10641220009351414","url":null,"abstract":"Abstract 100 keV Ar+and Kr+ ions were implanted into fullerene films up to fluences which exceed the fullerene destruction threshold. The depth profiles of implanted atoms were measured using conventional RBS techniques. The depth profile parameters differ significantly from theoretical estimates and with increasing ion fluence the depth profiles move to the sample surface. This suggests a high degree of fullerene sputtering. In annealing experiments at temperatures up to 375 °C no significant changes of the depth profiles were observed.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"99 1","pages":"279 - 287"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87385357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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