首页 > 最新文献

Electronic Journal of Theoretical Chemistry最新文献

英文 中文
The theoretical basis of electronegativity 电负性的理论基础
Electronic Journal of Theoretical Chemistry
Pub Date : 2001-03-15 DOI: 10.1002/ejtc.61
J. C. A. Boeyens, J. du Toit
{"title":"The theoretical basis of electronegativity","authors":"J. C. A. Boeyens, J. du Toit","doi":"10.1002/ejtc.61","DOIUrl":"https://doi.org/10.1002/ejtc.61","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"296-301"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.61","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91839900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Effect of the environment on chemical binding 环境对化学结合的影响
Electronic Journal of Theoretical Chemistry
Pub Date : 2001-03-15 DOI: 10.1002/EJTC.7
J. Boeyens
{"title":"Effect of the environment on chemical binding","authors":"J. Boeyens","doi":"10.1002/EJTC.7","DOIUrl":"https://doi.org/10.1002/EJTC.7","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"28 1","pages":"38-44"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83799465","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}
引用次数: 0
Interactions of C2H2 and HCN with ground-state atoms from hydrogen to argon C2H2和HCN与基态原子从氢到氩的相互作用
Electronic Journal of Theoretical Chemistry
Pub Date : 2001-03-15 DOI: 10.1002/ejtc.44
S. Hoshino, K. Ohno
{"title":"Interactions of C2H2 and HCN with ground-state atoms from hydrogen to argon","authors":"S. Hoshino, K. Ohno","doi":"10.1002/ejtc.44","DOIUrl":"10.1002/ejtc.44","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"180-194"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.44","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88438399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Conformational investigations of two diastereoisomers of the tripeptide N-Z-N-Bz-Lys-Ala-Sar-OBzl. 2. Infrared and Raman studies and normal modes analysis 三肽N-Z-N-Bz-Lys-Ala-Sar-OBzl两种非对映异构体的构象研究。2. 红外和拉曼研究和正常模式分析
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.47
P. Chavatte, P. Lagant, J. Hénichart, D. Lesieur, G. Vergoten
SUMMARY The spatial conformations of two diastereoisomers of the tripeptide N-Z-N-Bz-Lys-Ala-Sar-OBzl have been investigated by vibrational spectroscopies. It has been shown that the conformers contain a permanent hydrogenbonded C7-like structure and that another hydrogen-bonded ring can exist as a C10 or a C11-like structure. ©1997 by John Wiley & Sons, Ltd.
用振动光谱研究了三肽N-Z-N-Bz-Lys-Ala-Sar-OBzl的两个非对映异构体的空间构象。结果表明，构象中含有永久的c7类氢键结构，另一个氢键环可以以C10或c11类结构存在。©1997 by John Wiley & Sons, Ltd。
{"title":"Conformational investigations of two diastereoisomers of the tripeptide N-Z-N-Bz-Lys-Ala-Sar-OBzl. 2. Infrared and Raman studies and normal modes analysis","authors":"P. Chavatte, P. Lagant, J. Hénichart, D. Lesieur, G. Vergoten","doi":"10.1002/EJTC.47","DOIUrl":"https://doi.org/10.1002/EJTC.47","url":null,"abstract":"SUMMARY The spatial conformations of two diastereoisomers of the tripeptide N-Z-N-Bz-Lys-Ala-Sar-OBzl have been investigated by vibrational spectroscopies. It has been shown that the conformers contain a permanent hydrogenbonded C7-like structure and that another hydrogen-bonded ring can exist as a C10 or a C11-like structure. ©1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"69 1","pages":"206-214"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89210238","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}
引用次数: 0
Density functional studies of molecular polarizabilities. Part 5: cyclopropane and related compounds (cyclo-C2H4XHη where XHη = BH, AlH, GaH, CH2, SiH2, GeH2, NH, PH, AsH, O, S and Se) 分子极化率的密度泛函研究。第五部分:环丙烷和相关化合物(环- c2h4xhη，其中XHη = BH、AlH、GaH、CH2、SiH2、GeH2、NH、PH、AsH、O、S和Se)
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/ejtc.58
A. Hinchliffe, H. J. S. Machado
{"title":"Density functional studies of molecular polarizabilities. Part 5: cyclopropane and related compounds (cyclo-C2H4XHη where XHη = BH, AlH, GaH, CH2, SiH2, GeH2, NH, PH, AsH, O, S and Se)","authors":"A. Hinchliffe, H. J. S. Machado","doi":"10.1002/ejtc.58","DOIUrl":"https://doi.org/10.1002/ejtc.58","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"255-262"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.58","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91791483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions 氧偶极子电子结构及臭氧分解反应机理的理论研究
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.52
Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito
{"title":"Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions","authors":"Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito","doi":"10.1002/EJTC.52","DOIUrl":"https://doi.org/10.1002/EJTC.52","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"236-252"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89515343","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}
引用次数: 2
Density functional studies of molecular polarizabilities Part 3: ethene, buta‐1,3‐diene and hexa‐1,3,5‐triene 分子极化率的密度泛函研究。第3部分:乙烯、丁- 1,3 -二烯和六- 1,3,5 -三烯
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.53
A. Hinchliffe, H. J. Soscún-M
{"title":"Density functional studies of molecular polarizabilities Part 3: ethene, buta‐1,3‐diene and hexa‐1,3,5‐triene","authors":"A. Hinchliffe, H. J. Soscún-M","doi":"10.1002/EJTC.53","DOIUrl":"https://doi.org/10.1002/EJTC.53","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"37 1","pages":"315-324"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89397612","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}
引用次数: 2
A comparative X‐Ray diffraction study and MO AM1 semi‐empirical calculations on the 1‐carbethoxymethyl‐4 triazolium‐4′nitrobenzoyl‐2″,3″,4″ trinitrophenyl methylide 1 -碳氧基甲基- 4 -三唑- 4 '硝基苯甲酰- 2″，3″，4″三硝基苯甲酰的X射线衍射对比研究和MO - AM1半经验计算
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.60
Y. Karzazi, G. Surpateanu, G. Vergoten
A. The refined structure was found to be non-planar. The plane of the pyridinium ring is rotated relative to the ylide carbanion plane by 39.47. A comparative study with the AM1 semi-empirical method shows a good agreement with X-ray diffraction data. Indeed the standard deviations between the calculated and experimental values are 0.038 ˚ A and 0.056 for bond lengths and bond angles, respectively. ©1997 by John Wiley & Sons, Ltd.
A.精细化的结构是非平面的。吡啶环的平面相对于乙炔碳离子平面旋转了39.47。与AM1半经验方法的对比研究表明，该方法与x射线衍射数据吻合较好。键长和键角的计算值与实验值的标准差分别为0.038˚A和0.056˚A。©1997 by John Wiley & Sons, Ltd。
{"title":"A comparative X‐Ray diffraction study and MO AM1 semi‐empirical calculations on the 1‐carbethoxymethyl‐4 triazolium‐4′nitrobenzoyl‐2″,3″,4″ trinitrophenyl methylide","authors":"Y. Karzazi, G. Surpateanu, G. Vergoten","doi":"10.1002/EJTC.60","DOIUrl":"https://doi.org/10.1002/EJTC.60","url":null,"abstract":"A. The refined structure was found to be non-planar. The plane of the pyridinium ring is rotated relative to the ylide carbanion plane by 39.47. A comparative study with the AM1 semi-empirical method shows a good agreement with X-ray diffraction data. Indeed the standard deviations between the calculated and experimental values are 0.038 ˚ A and 0.056 for bond lengths and bond angles, respectively. ©1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"12 1","pages":"283-290"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89340563","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}
引用次数: 5
Metal‐ligand interactions of the Cu‐NO complex at the ground and low‐lying excited states: an ab initio MO study Cu - NO配合物在基态和低激发态的金属-配体相互作用:从头算MO研究
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.55
H. Tachikawa, T. Iyama, Takayuki Hamabayashi
{"title":"Metal‐ligand interactions of the Cu‐NO complex at the ground and low‐lying excited states: an ab initio MO study","authors":"H. Tachikawa, T. Iyama, Takayuki Hamabayashi","doi":"10.1002/EJTC.55","DOIUrl":"https://doi.org/10.1002/EJTC.55","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"23 1","pages":"263-267"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75065093","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}
引用次数: 5
On the performance of local coupled cluster theory at the complete basis set limit 局部耦合聚类理论在完全基集极限下的性能
Electronic Journal of Theoretical Chemistry
Pub Date : 1997-01-01 DOI: 10.1002/EJTC.45
F. Bennett
{"title":"On the performance of local coupled cluster theory at the complete basis set limit","authors":"F. Bennett","doi":"10.1002/EJTC.45","DOIUrl":"https://doi.org/10.1002/EJTC.45","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"21 1","pages":"291-295"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88781195","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}
引用次数: 0
首页 上一页 下一页 尾页
类型
全部 化学•材料 生命科学 医学 物理 工程技术 环境•农林 材料科学 地球科学 法学 管理学 化学 环境科学与生态学 计算机科学 教育学 经济学 农林科学 人文科学 生物学 数学 物理与天体物理 心理学 综合性期刊 其他 工业工程 理学 历史学 农学 文学 信息工程
数据库
全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley
期刊
Electronic Journal of Theoretical Chemistry
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
﹀
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们：info@booksci.cn
Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1