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

[1] Dihydrogen bonds (A-H center dot center dot center dot H-B) [J].

Alkorta, I ;

Elguero, J ;

FocesFoces, C .

CHEMICAL COMMUNICATIONS, 1996, (14) :1633-1634

[2] Non-conventional hydrogen bonds [J].

Alkorta, I ;

Rozas, I ;

Elguero, J .

CHEMICAL SOCIETY REVIEWS, 1998, 27 (02) :163-170

[3] THE DEVELOPMENT OF VERSION-3 AND VERSION-4 OF THE CAMBRIDGE STRUCTURAL DATABASE SYSTEM [J].

ALLEN, FH ;

DAVIES, JE ;

GALLOY, JJ ;

JOHNSON, O ;

KENNARD, O ;

MACRAE, CF ;

MITCHELL, EM ;

MITCHELL, GF ;

SMITH, JM ;

WATSON, DG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (02) :187-204

[4]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[5] EVIDENCE FOR RESONANCE-ASSISTED HYDROGEN-BONDING .2. INTERCORRELATION BETWEEN CRYSTAL-STRUCTURE AND SPECTROSCOPIC PARAMETERS IN 8 INTRAMOLECULARLY HYDROGEN-BONDED 1,3-DIARYL-1,3-PROPANEDIONE ENOLS [J].

BERTOLASI, V ;

GILLI, P ;

FERRETTI, V ;

GILLI, G .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (13) :4917-4925

[6] A NEW ROBUST ALGORITHM FOR FULLY AUTOMATED-DETERMINATION OF ATTRACTOR INTERACTION LINES IN MOLECULES [J].

CIOSLOWSKI, J ;

NANAYAKKARA, A .

CHEMICAL PHYSICS LETTERS, 1994, 219 (1-2) :151-154

[7] AN EFFICIENT EVALUATION OF ATOMIC PROPERTIES USING A VECTORIZED NUMERICAL-INTEGRATION WITH DYNAMIC THRESHOLDING [J].

CIOSLOWSKI, J .

CHEMICAL PHYSICS LETTERS, 1992, 194 (1-2) :73-78

[8] RAPID EVALUATION OF ATOMIC PROPERTIES WITH MIXED ANALYTICAL NUMERICAL-INTEGRATION [J].

CIOSLOWSKI, J ;

NANAYAKKARA, A ;

CHALLACOMBE, M .

CHEMICAL PHYSICS LETTERS, 1993, 203 (2-3) :137-142

[9] A new intermolecular interaction: Unconventional hydrogen bonds with element-hydride bonds as proton acceptor [J].

Crabtree, RH ;

Siegbahn, PEM ;

Eisenstein, O ;

Rheingold, AL .

ACCOUNTS OF CHEMICAL RESEARCH, 1996, 29 (07) :348-354

[10]

Frisch M.J., 2016, GAUSSIAN 16

← 1 2 3 →