Ab initio studies of methanol, methanethiol and methylamine dimer

被引：22

作者：

Bakó, I ^{[1
]}

Pálinkás, G ^{[1
]}

机构：

[1] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 594卷 / 03期

基金：

匈牙利科学研究基金会;

关键词：

hydrogen bonds; methanethiol; methylamine dimer;

D O I：

10.1016/S0166-1280(02)00389-5

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：

Quantum chemical calculations are used to provide structural, vibrational and energetical information on the dimers of the methanol, methylamine and methanethiol systems. These systems were studied employing the DFT(B3LYP) and MP2-methods together with the 6-31 + G** and 6-311 + G** basis sets. We found two distinct potential minima for methylamine (one of them is a transition structure) and methanethiol, and one for the methanol dimer. The properties of these dimers are compared with those of the dimers (H2O)(2), (NH3)(2) and (CH3SH)(2). The interactions in these dimers were analyzed using electron density properties at the bond critical point. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：179 / 184

页数：6

共 29 条

[11] LARGE BASIS-SET STUDY OF THE STABILITY OF (H2S)(2) - THE IMPORTANCE OF 3D FUNCTIONS IN WEAK INTERACTION OF 2ND ROW MOLECULES [J].

DEOLIVEIRA, G ;

DYKSTRA, CE .

CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) :158-164

[12] A search for C-H•••O type hydrogen bonds in Lamivudine (3TC).: An exploratory conformational and electronic analysis [J].

Fidanza, NG ;

Suvire, FD ;

Sosa, GL ;

Lobayan, RM ;

Enriz, RD ;

Peruchena, NM .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 543 :185-193

[13]

Frisch M.J., 1998, GAUSSIAN98 REVISION

[14] Variation with the intermolecular distance of properties dependent on the electron density in hydrogen bond dimers [J].

Gálvez, O ;

Gómez, PC ;

Pacios, LF .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (24) :11166-11184

[15] A new measure of hydrogen bonding strength - ab initio and atoms in molecules studies [J].

Grabowski, SJ .

CHEMICAL PHYSICS LETTERS, 2001, 338 (4-6) :361-366

[16] Hydrogen bonding and density functional calculations: The B3LYP approach as the shortest way to MP2 results [J].

Lozynski, M ;

Rusinska-Roszak, D ;

Mack, HG .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (17) :2899-2903

[17] Study of the methanol trimer potential energy surface [J].

Mo, O ;

Yanez, M ;

Elguero, J .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (09) :3592-3601

[18] EVALUATION OF THE DENSITY-FUNCTIONAL APPROXIMATION ON THE COMPUTATION OF HYDROGEN-BOND INTERACTIONS [J].

NOVOA, JJ ;

SOSA, C .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (43) :15837-15845

[19] Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol:: An ab initio study [J].

Parra, RD ;

Zeng, XC .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6329-6338

[20]

Saenger W., 1991, HYDROGEN BONDING BIO, DOI DOI 10.1007/978-3-642-85135-3

← 1 2 3 →