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
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
{"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
{"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
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