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Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study 3-甲酰基丙二醛和3-甲酰基乙酰丙酮的分子构象和分子内氢键。从头开始研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.42
G. Buemi, F. Zuccarello
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引用次数: 8
Ab initio study of 3-furyl fulgide I. Molecular structures and relative stabilities of three isomers 3-呋喃基富勒烯的从头算研究I.三种异构体的分子结构和相对稳定性
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.23
Y. Yoshioka, M. Irie
{"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}
引用次数: 8
Deviation from Arrhenius behaviour of rate of intercage diffusion in Zeolite Y1 Y1沸石笼间扩散速率偏离阿伦尼乌斯行为
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.15
P. Santikary, S. Yashonath
{"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}
引用次数: 2
Gibbs paradox of entropy of mixing: experimental facts, its rejection and the theoretical consequences 混合熵的吉布斯悖论:实验事实，它的否定和理论结果
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/EJTC.27
Shu-Kun Lin
{"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}
引用次数: 17
Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene 分子极化率的密度泛函研究。第四部分:C10H8分子azulene、fulvalene和萘
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.63
A. Hinchliffe, J. J. Perez, H. J. S. Machado
{"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}
引用次数: 8
A theoretical study using ab initio triple-zeta basis sets of some mesoionic compounds 一些介离子化合物从头算三ζ基集的理论研究
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.35
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}
引用次数: 4
First principles prediction of crystal structures of CO2 CO2晶体结构的第一性原理预测
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.40
N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki, T. Hirano
{"title":"First principles prediction of crystal structures of CO2","authors":"N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki, T. Hirano","doi":"10.1002/ejtc.40","DOIUrl":"10.1002/ejtc.40","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"2 1","pages":"139-148"},"PeriodicalIF":0.0,"publicationDate":"2001-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.40","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86003743","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: 9
A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl2)3 六氯环三磷腈三聚体(NPCl2)3的尺度量子力学力场
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.31
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}
引用次数: 9
A density functional theory derived force field for the dicyano-pyridinium methylide 密度泛函理论导出了二氰-甲基吡啶的力场
Electronic Journal of Theoretical Chemistry Pub Date : 2001-03-15 DOI: 10.1002/ejtc.59
Y. Karzazi, G. Vergoten, G. Surpateanu
{"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}
引用次数: 1
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 : 2001-03-15 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":"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}
引用次数: 2
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