Theoretical evidence for a new kind of intramolecular dihydrogen bond

被引：53

作者：

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 327卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00873-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new kind of hydrogen bonding is proposed. It is a pi-electron delocalization-assisted intramolecular dihydrogen bond. This bond is similar to the resonance-assisted hydrogen bonding investigated extensively by Gilli and co-workers (J. Am. Chem. Sec. 111 (1989) 1023). HF and MP2 calculations with 6-311 + + G(d,p), 6-311 + + G(2d,2p) and 6-311 + + G(3d,3p) basis sets have been performed in this study on boron molecules for which intramolecular dihydrogen bonds exist. The atoms-in-molecules theory of Bader is also applied to study these systems. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：203 / 208

页数：6

共 29 条

[11] CRYSTAL-FIELD EFFECTS ON THE TOPOLOGICAL PROPERTIES OF THE ELECTRON-DENSITY IN MOLECULAR-CRYSTALS - THE CASE OF UREA
GATTI, C
SAUNDERS, VR
ROETTI, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (12) : 10686 - 10696
[12] EVIDENCE FOR RESONANCE-ASSISTED HYDROGEN-BONDING FROM CRYSTAL-STRUCTURE CORRELATIONS ON THE ENOL FORM OF THE BETA-DIKETONE FRAGMENT
GILLI, G
BELLUCCI, F
FERRETTI, V
BERTOLASI, V
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (03) : 1023 - 1028
[13] Understanding the hydrogen bond using quantum chemistry
Gordon, MS
Jensen, JH
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1996, 29 (11) : 536 - 543
[14] Study of correlations for dihydrogen bonds by quantum-chemical calculations
Grabowski, SJ
[J]. CHEMICAL PHYSICS LETTERS, 1999, 312 (5-6) : 542 - 547
[15] High-level ab initio calculations of dihydrogen-bonded complexes
Grabowski, SJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (23) : 5551 - 5557
[16] GRABOWSKI SJ, IN PRESS J MOL STRUC
[17] CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY
KOCH, U
POPELIER, PLA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (24) : 9747 - 9754
[18] THEORETICAL ASPECTS OF A NOVEL MODE OF HYDROGEN-HYDROGEN BONDING
LIU, Q
HOFFMANN, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (40) : 10108 - 10112
[19] CLONING, SEQUENCING, AND MUTATIONAL ANALYSIS OF THE HYB-OPERON ENCODING ESCHERICHIA-COLI HYDROGENASE-2
MENON, NK
CHATELUS, CY
DERVARTANIAN, M
WENDT, JC
SHANMUGAM, KT
PECK, HD
PRZYBYLA, AE
[J]. JOURNAL OF BACTERIOLOGY, 1994, 176 (14) : 4416 - 4423
[20] Activation and cleavage of H-R bonds through intermolecular H-H bonding upon reaction of proton donors HR with 18-electron transition metal hydrides
Orlova, G
Scheiner, S
Kar, T
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (04) : 514 - 520

← 1 2 3 →