发布求助
文献互助 智能选刊 最新文献

Electronic Journal of Theoretical Chemistry最新文献

筛选
英文 中文
Symmetry‐polarized unresticted Hartree‐Fock approach to transition metals in solids 固体中过渡金属的对称极化无限制Hartree - Fock方法
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.48
E. G. Noda, V. S. Goroshkov
{"title":"Symmetry‐polarized unresticted Hartree‐Fock approach to transition metals in solids","authors":"E. G. Noda, V. S. Goroshkov","doi":"10.1002/EJTC.48","DOIUrl":"https://doi.org/10.1002/EJTC.48","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"17 1","pages":"337-364"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85695673","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
CD‐ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95 光盘1.0版，积分表，级数和乘积，第五版，由I.S. Gradshteyn和I.M. Ryzhik编辑，Alan Jeffery。学术出版社(1996)，售价79.95美元
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.57
A. Hinchliffe
{"title":"CD‐ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95","authors":"A. Hinchliffe","doi":"10.1002/EJTC.57","DOIUrl":"https://doi.org/10.1002/EJTC.57","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"20 1","pages":"253-254"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82582504","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
Modulating force constants in molecular springs 调制分子弹簧中的力常数
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.56
M. Jalaie, K. Lipkowitz, D. Robertson
{"title":"Modulating force constants in molecular springs","authors":"M. Jalaie, K. Lipkowitz, D. Robertson","doi":"10.1002/EJTC.56","DOIUrl":"https://doi.org/10.1002/EJTC.56","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"58 1","pages":"268-272"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78805478","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: 14
Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3‐substituted derivatives. An ab initio study 立体效应对丙二醛和乙酰丙酮3 -取代衍生物氢键强度的影响。从头开始研究
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.62
G. Buemi, F. Zuccarello
{"title":"Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3‐substituted derivatives. An ab initio study","authors":"G. Buemi, F. Zuccarello","doi":"10.1002/EJTC.62","DOIUrl":"https://doi.org/10.1002/EJTC.62","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"38 1","pages":"302-314"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74044981","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: 36
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 : 1997-01-01 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":"SUMMARY A Fourier transform Raman spectra of solid dicyano-pyridinium methylide is reported. Observed frequencies for normal modes are compared with those calculated from normal coordinate analysis carried on the basis of an ab initio force field for dicyano-pyridinium methylide. This force field has been deduced fromab initio calculations based on the density functional theory approach. A careful scaling of the internal force constants using correct vibrational assignments is shown to predict quite accurately our experimental vibrational frequencies and the potential energy distribution for dicyano-pyridinium methylide. Thus, a general valence force field for cycloimmonium ylides is constructed on the basis of structure and vibrational spectra of dicyano-pyridinium methylide. ©1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"16 1","pages":"273-282"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73420920","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: 1
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 : 1997-01-01 DOI: 10.1002/EJTC.63
A. Hinchliffe, Juan J. Perez, H. Machado
{"title":"Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene","authors":"A. Hinchliffe, Juan J. Perez, H. Machado","doi":"10.1002/EJTC.63","DOIUrl":"https://doi.org/10.1002/EJTC.63","url":null,"abstract":"We report accurate ab initio studies of the geometries, electric dipole moments and dipole polarizabilities of azulene, fulvalene and naphthalene at both the Hartree Fock and density functional levels of theory. The molecular geometry was optimized in each case at the HF/6-311G(3d,2p) level of theory, and polarizabilities were then calculated at the same geometry but with the addition of diffuse Gaussian primitives. The BLYP density functional formulation was used for the density functional calculations. We also report semi-empirical (AM1, MNDO and PM3) electric dipole and dipole polarizability calculations for comparison; in each case the geometry was optimized before the properties were calculated. The semi-empirical polarizabilities give poor agreement with the ab initio values for the component of the tensor perpendicular to the molecular plane. The calculated mean polarizabilities of the title molecules, together with benzene and fulvene, have been decomposed into contributions from atoms and from groups of atoms. 1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"211 1","pages":"325-336"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79394471","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: 7
Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions 1,3偶极旋转势垒的理论研究及1,3偶极反应机理
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.51
Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito
{"title":"Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions","authors":"Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito","doi":"10.1002/EJTC.51","DOIUrl":"https://doi.org/10.1002/EJTC.51","url":null,"abstract":"SUMMARY The different orbitals for different spins molecular orbital and complete active space (CAS) SCF MO descriptions of azomethyne ylides, carbonyl ylides and related oxygenated dipoles were performed as a continuation of earlier papers. Rotational energy barriers for the C‐C double bond of ethylene at the equilibrium and dissociated geometries, and the 1,3-dipolar species were calculated by UHF, APUHF, UMP, APUMPn, CASSCF and CASSCF MP2 procedures, and were discussed in relation to their biradical characters and stereospecificity of 1,3-dipolar reactions. It was found that the biradical characters of carbonyl ylides and related species are quenched by the symmetry-allowed orbital interactions with olefins, in accord with the symmetry-allowed concerted property. The rotational energy barriers for 1,5 biradicals were also examined in relation to the non-concerted mechanism of 1,3-dipolar reactions. The implications of these results are discussed in relation to the concerted and biradical mechanisms of 1,3-dipolar additions such as ozonolysis reactions. ©1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"57 9 1","pages":"218-235"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76248482","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
CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK CS Chem3D Pro 3.5和CS MOPAC Pro (Mac和Windows) UK
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.54
A. Hinchliffe
{"title":"CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK","authors":"A. Hinchliffe","doi":"10.1002/EJTC.54","DOIUrl":"https://doi.org/10.1002/EJTC.54","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"215-217"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76214574","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: 3
The theoretical basis of electronegativity 电负性的理论基础
Electronic Journal of Theoretical Chemistry Pub Date : 1997-01-01 DOI: 10.1002/EJTC.61
J. Boeyens, J. D. Toit
{"title":"The theoretical basis of electronegativity","authors":"J. Boeyens, J. D. Toit","doi":"10.1002/EJTC.61","DOIUrl":"https://doi.org/10.1002/EJTC.61","url":null,"abstract":"Electronegativity is one of the most enduring concepts in chemistry, which, on occasion, has been referred to as the third dimension of the periodic table. All this without a secure theoretical basis for this concept. It has now been found that the ground-state energy of the valence electron of an atom in its promotion state provides this theoretical basis. It can be calculated from first principles by simulated compression of the atom to the point where the valence electron decouples from the core and behaves like a free particle in an impenetrable sphere. This calculated energy represents the atomic Fermi level, which is the electronic chemical potential of a single atom in its valence state. All empirical statements about electronegativity are readily reconciled with this theoretical concept which, in addition, closely reflects the expected periodicity. 1997 by John Wiley & Sons, Ltd.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"186 6 1","pages":"296-301"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81086365","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: 12
WIMP95 Molecular Drawing Package for Windows 适用于Windows的WIMP95分子绘图包
Electronic Journal of Theoretical Chemistry Pub Date : 1996-01-01 DOI: 10.1002/ejtc.14
J. Lee
{"title":"WIMP95 Molecular Drawing Package for Windows","authors":"J. Lee","doi":"10.1002/ejtc.14","DOIUrl":"https://doi.org/10.1002/ejtc.14","url":null,"abstract":"","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"60-61"},"PeriodicalIF":0.0,"publicationDate":"1996-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.14","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72008175","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: 0
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
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
请完成安全验证×
相关产品
×
本文献相关产品
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信