Microsolvation of the formic acid dimer - (HCOOH)2(H2O)n clusters with n=1, . . ., 5

被引：9

作者：

Nordstrom, Cara M. ^{[1
]}

McGrath, Alaina J. ^{[1
]}

Thakkar, Ajit J. ^{[1
]}

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 2010年 / 88卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

formic acid dimer; hydration; microsolvation; clusters; hydrogen bonding; HYDROGEN-BONDED COMPLEXES; PLESSET PERTURBATION-THEORY; AB-INITIO; WATER-MOLECULES; BASIS-SETS; GLYCOLIC ACID; SPECTRA; DIFFRACTION; ENERGIES; SPIN;

D O I：

10.1139/V10-024

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory and spin-component-scaled Moller-Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.

引用

页码：736 / 743

页数：8

共 50 条

[31] Structural Progression in Clusters of Ionized Water, (H2O)n=1-5+
Herr, Jonathan D.
Talbot, Justin
Steele, Ryan P.
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (04): : 752 - 766
[32] Hydration of a structured excess charge distribution:: Infrared spectroscopy of the O2-•(H2O)n, (1≤n≤5) clusters
Weber, JM
Kelley, JA
Robertson, WH
Johnson, MA
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (06): : 2698 - 2706
[33] Theoretical Study on the Structures and Properties of NCBBH•••HNa(H2O)n and CNBBH•••HNa(H2O)n (n=1∼5)
Gao Yuan
Zhang Lin
Zhang De-Lin
Wang Yong
Yao Ai-Qin
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2012, 28 (04) : 679 - 685
[34] Ab initio studies of O2- (H2O)n and O3- (H2O)n anionic molecular clusters, n≤12
Bork, N.
Kurten, T.
Enghoff, M. B.
Pedersen, J. O. P.
Mikkelsen, K. V.
Svensmark, H.
ATMOSPHERIC CHEMISTRY AND PHYSICS, 2011, 11 (14) : 7133 - 7142
[35] LIMITED EFFECTS OF POLARIZATION FOR CL-(H2O)N AND NA+(H2O)N CLUSTERS
JORGENSEN, WL
SEVERANCE, DL
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05): : 4233 - 4235
[36] Density functional study on hydrated clusters of orthoboric acid, B(OH)3(H2O)n (n=1-5)
Tachikawa, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 710 (1-3): : 139 - 150
[37] (H2O)_n,（H2O）_n-,H（H2O）_n+（n=1～6）电子结构的理论研究
郭绍福
赵春红
李晓艳
孙政
河北师范大学学报(自然科学版), 2022, 46 (05) : 474 - 481
[38] Microsolvation pattern of the hydrated radical anion of uracil:: U-(H2O)n (n=3-5)
Bao, Xiaoguang
Liang, Guoming
Wong, Ning-Bew
Gu, Jiande
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (04): : 666 - 672
[39] Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n = 0–19) and S2O32−(H2O)n (n = 0–16): an ab initio study
Victor M. Rosas-García
Isabel del Carmen Sáenz-Tavera
María del Rosario Rojas-Unda
Journal of Molecular Modeling, 2015, 21
[40] HNO(H2O) n (n=1-4) clusters: a theoretical study
Solimannejad, Mohammad
Nassirinia, Nassim
Amani, Saeid
STRUCTURAL CHEMISTRY, 2011, 22 (04) : 865 - 871

← 1 2 3 4 5 →