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Titolo: A theoretical study of some pseudo-pi hydrogen-bonded complexes: cyclopropane-HCl and tetrahedrane-HCl
Autore: Zhang, YH; Hao, JK; Wang, X; Zhou, W; Tang, TH;
- Indirizzi:
- Tianjin Normal Univ, Dept Chem, Tianjin 300074, Peoples R China Tianjin Normal Univ Tianjin Peoples R China 300074 0074, Peoples R China Tianjin Univ, Anal Ctr, Tianjin 300072, Peoples R China Tianjin Univ Tianjin Peoples R China 300072 njin 300072, Peoples R China Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China Nankai Univ Tianjin Peoples R China 300071 anjin 300071, Peoples R China Univ Tubingen, Inst Chem, D-72076 Tubingen, Germany Univ Tubingen Tubingen Germany D-72076 t Chem, D-72076 Tubingen, Germany McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada McMaster Univ Hamilton ON Canada L8S 4M1 em, Hamilton, ON L8S 4M1, Canada
- Titolo Testata:
- THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
fascicolo: 1,
volume: 455,
anno: 1998,
pagine: 85 - 99
- SICI:
- 0166-1280(199812)455:1<85:ATSOSP>2.0.ZU;2-H
- Fonte:
- ISI
- Lingua:
- ENG
- Soggetto:
- MOLECULAR-STRUCTURE; ROTATIONAL SPECTRUM; SIGMA-AROMATICITY; AB-INITIO; BINDING-PROPERTIES; ELECTRON-DENSITY; HF COMPLEX; ATOMS; GEOMETRY; CHLORIDE;
- Keywords:
- density functional calculations; electron density; hydrogen bonding; tetrahedrane; cyclopropane;
- Tipo documento:
- Article
- Natura:
- Periodico
- Settore Disciplinare:
- Physical, Chemical & Earth Sciences
- Citazioni:
- 42
- Recensione:
- Indirizzi per estratti:
- Indirizzo: Tang, TH Tianjin Normal Univ, Dept Chem, Tianjin 300074, Peoples R China Tianjin Normal Univ Tianjin Peoples R China 300074 ples R China
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- Citazione:
- Y.H. Zhang et al., "A theoretical study of some pseudo-pi hydrogen-bonded complexes: cyclopropane-HCl and tetrahedrane-HCl", THEOCHEM, 455(1), 1998, pp. 85-99
Abstract
Pseudo-pi hydrogen-bonded complexes consisting of hydrogen chloride and the bent C-C bond in cyclopropane (C3H6.HCl) and tetrahedrane (C4H4.HCl) havebeen studied by using the DFT B3LYP/6-31++G(2d,2p) method. The topologicalproperties of the electron density distributions, p(r), of these complexeshave been analyzed in terms of the theory of atoms in molecules. The nature of these pseudo-pi hydrogen bonds have also been discussed using the Laplacian of the electron density, del(2)p. As for comparison, the typical pi-type hydrogen-bonded complexes such as C2H2.HCl, C2H4.HCl and C6H6.KCl were also studied at the same level of theory. (C) 1998 Elsevier Science B.V. All rights reserved.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 00:37:40