BeH2 as a proton-accepting molecule for dihydrogen bonded systems -: ab initio study

被引：59

作者：

Grabowski, SJ ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 553卷

关键词：

BeH2; molecule; dihydrogen bonds; ab initio calculations; atoms in molecules theory;

D O I：

10.1016/S0022-2860(00)00576-7

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：

MP2/6-311 + + G** calculations made on dihydrogen bonded systems with the same proton-accepting BeH2 molecule show that H-bond energies for such systems are not meaningless. The Be-H proton-accepting bond is rather insensitive to weal;er interactions; only for an ii-bond energy of 4.8 kcal/mol is the Be-H bond elongated within dihydrogen bonded systems. The atoms in molecules theory is also applied to study dihydrogen bonds. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：151 / 156

页数：6

共 23 条

[11] Study of correlations for dihydrogen bonds by quantum-chemical calculations [J].

Grabowski, SJ .

CHEMICAL PHYSICS LETTERS, 1999, 312 (5-6) :542-547

[12] O-H VS O ... O DISTANCE CORRELATION, GEOMETRIC ISOTOPE EFFECT IN OHO BONDS, AND ITS APPLICATION TO SYMMETRIC BONDS [J].

ICHIKAWA, M .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (JUL) :2074-2080

[13] CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY [J].

KOCH, U ;

POPELIER, PLA .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (24) :9747-9754

[14] THEORETICAL ASPECTS OF A NOVEL MODE OF HYDROGEN-HYDROGEN BONDING [J].

LIU, Q ;

HOFFMANN, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (40) :10108-10112

[15] Inter- and intramolecular hydrogen bonds with transition metal atoms in metallocenes of the iron subgroup [J].

Orlova, G ;

Scheiner, S .

ORGANOMETALLICS, 1998, 17 (20) :4362-4367

[16] Activation and cleavage of H-R bonds through intermolecular H-H bonding upon reaction of proton donors HR with 18-electron transition metal hydrides [J].

Orlova, G ;

Scheiner, S ;

Kar, T .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (04) :514-520

[17] Intermolecular H•••H bonding and proton transfer in semisandwich Re and Ru complexes [J].

Orlova, G ;

Scheiner, S .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (25) :4813-4818

[18] Intermolecular MH•••HR bonding in monohydride Mo and W complexes [J].

Orlova, G ;

Scheiner, S .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (01) :260-269

[19] A computational investigation of cooperativity in weakly hydrogen-bonded assemblies [J].

Philp, D ;

Robinson, JMA .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1998, (07) :1643-1650

[20] Periodic Hartree-Fock calculations on crystalline HCN [J].

Platts, JA ;

Howard, ST .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (11) :4668-4674

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