{"title":"Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study","authors":"G. Buemi, F. Zuccarello","doi":"10.1002/ejtc.42","DOIUrl":"10.1002/ejtc.42","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"118-129"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.42","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91370434","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}
{"title":"Ab initio study of 3-furyl fulgide I. Molecular structures and relative stabilities of three isomers","authors":"Y. Yoshioka, M. Irie","doi":"10.1002/EJTC.23","DOIUrl":"https://doi.org/10.1002/EJTC.23","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"69 1","pages":"183-190"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78738776","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}
Rate of intercage diffusion (k c ) along with rate of cage visits (k v ) and diffusion coefficient (D) of sorbates in zeolite Y have been calculated. We show that as a consequence of the dependence of rate of intercage diffusion on short-time behaviour, significant deviation from the Arrhenius behaviour at suffciently high temperatures occurs.
{"title":"Deviation from Arrhenius behaviour of rate of intercage diffusion in Zeolite Y1","authors":"P. Santikary, S. Yashonath","doi":"10.1002/EJTC.15","DOIUrl":"https://doi.org/10.1002/EJTC.15","url":null,"abstract":"Rate of intercage diffusion (k c ) along with rate of cage visits (k v ) and diffusion coefficient (D) of sorbates in zeolite Y have been calculated. We show that as a consequence of the dependence of rate of intercage diffusion on short-time behaviour, significant deviation from the Arrhenius behaviour at suffciently high temperatures occurs.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"62 1","pages":"87-92"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79094101","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}
Gibbs paradox statement of entropy of mixing has been regarded as the theoretical foundation of statistical mechanics, quantum theory and biophysics. A large number of relevant chemical and physical observations show that the Gibbs paradox statement is false. We also disprove the Gibbs paradox statement through consideration of symmetry, similarity, entropy additivity and the defined property of ideal gas. A theory with its basic principles opposing Gibbs paradox statement emerges: entropy of mixing increases continuously with the increase in similarity of the relevant properties. Many outstanding problems, such as the validity of Pauling’s resonance theory and the biophysical problem of protein folding and the related hydrophobic effect, etc. can be considered on a new theoretical basis. A new energy transduction mechanism, the deformation, is also briefly discussed.
{"title":"Gibbs paradox of entropy of mixing: experimental facts, its rejection and the theoretical consequences","authors":"Shu-Kun Lin","doi":"10.1002/EJTC.27","DOIUrl":"https://doi.org/10.1002/EJTC.27","url":null,"abstract":"Gibbs paradox statement of entropy of mixing has been regarded as the theoretical foundation of statistical mechanics, quantum theory and biophysics. A large number of relevant chemical and physical observations show that the Gibbs paradox statement is false. We also disprove the Gibbs paradox statement through consideration of symmetry, similarity, entropy additivity and the defined property of ideal gas. A theory with its basic principles opposing Gibbs paradox statement emerges: entropy of mixing increases continuously with the increase in similarity of the relevant properties. Many outstanding problems, such as the validity of Pauling’s resonance theory and the biophysical problem of protein folding and the related hydrophobic effect, etc. can be considered on a new theoretical basis. A new energy transduction mechanism, the deformation, is also briefly discussed.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"14 1","pages":"135-151"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73171672","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}
{"title":"Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene","authors":"A. Hinchliffe, J. J. Perez, H. J. S. Machado","doi":"10.1002/ejtc.63","DOIUrl":"https://doi.org/10.1002/ejtc.63","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"325-336"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.63","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90133976","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}
J. W. Wiench, L. Stefaniak, A. Tabaszewska, G. A. Webb
{"title":"A theoretical study using ab initio triple-zeta basis sets of some mesoionic compounds","authors":"J. W. Wiench, L. Stefaniak, A. Tabaszewska, G. A. Webb","doi":"10.1002/ejtc.35","DOIUrl":"10.1002/ejtc.35","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"71-84"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.35","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74186895","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}
A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet, R. De Jaeger
{"title":"A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl2)3","authors":"A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet, R. De Jaeger","doi":"10.1002/ejtc.31","DOIUrl":"10.1002/ejtc.31","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"1-10"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.31","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91257865","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}
{"title":"A density functional theory derived force field for the dicyano-pyridinium methylide","authors":"Y. Karzazi, G. Vergoten, G. Surpateanu","doi":"10.1002/ejtc.59","DOIUrl":"https://doi.org/10.1002/ejtc.59","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"273-282"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.59","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91557553","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}
{"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":"2 1","pages":"315-324"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.53","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91816024","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}
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