A computational study of novel MF3H2 and MF3H2•••Y clusters (M = Li; Y = OH2, OH(CH3), O(CH3)2, NCH and NH3) or (M = Na, K; Y = NCH)

被引：0

作者：

McDowell, Sean A. C. ^{[1
]}

Yarde, Hasina K. ^{[1
]}

机构：

[1] Univ W Indies, Dept Biol & Chem Sci, Bridgetown, Barbados

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 998卷

关键词：

Hydrogen bond; Lithium bond; Electrostatic interactions; Metal-containing clusters; IMPROPER;

D O I：

10.1016/j.comptc.2012.05.009

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：

Energetically stable clusters MF3H2 (M = Li, Na, K) were predicted at the MP2/6-311++G(d,p) level of theory, with the stability increasing with the size of the metal atom M. These species are dominated by strong electrostatic interactions resulting from a combination of H-bonding and M-F bonding. These clusters are further stabilized by complexation to bases like OH2, OH(CH3), O(CH3)(2), NCH and NH3. The atomic charge distributions, electron density and negative Laplacian of the electron density were found to be useful parameters in rationalizing the structural, spectroscopic and bonding characteristics of these novel species. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：14 / 19

页数：6

共 50 条

[1] A comparative computational study of FKrCCH ... Y, FCCKrH ... Y, and FCCH ... Y complexes (Y = BF, CO, N2, OH2, OH(CH3), O(CH3)2)
McDowell, Sean A. C.
Volney, Giselle S.
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (12):
[2] Unusual Li ... Li-NX and XN-Li ... Li-NX species (NX = NCH, N2, NH3, NH2(CH3), NH(CH3)2, N(CH3)3)
McDowell, Sean A. C.
CHEMICAL PHYSICS LETTERS, 2012, 521 : 36 - 38
[3] Systematic Characterization of Gas Phase Binary Pre-Nucleation Complexes Containing H2SO4 + X, [X = NH3, (CH3)NH2, (CH3)2NH, (CH3)3N, H2O, (CH3)OH, (CH3)2O, HF, CH3F, PH3, (CH3)PH2, (CH3)2PH, (CH3)3P, H2S, (CH3)SH, (CH3)2S, HCI, (CH3)CI)]. A Computational Study
Sebastianelli, Paolo
Cometto, Pablo M.
Pereyra, Rodolfo G.
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (08): : 2116 - 2128
[4] THE REACTION OF N-TRIMETHYLSILYLATED AND O-TRIMETHYLSILYLATED DERIVATES OF ETHANOL AMINES WITH PHOSPHORUS(III)-HALOGEN COMPOUNDS - INTRAMOLECULAR DONOR-ACCEPTOR INTERACTIONS IN CH3OCH2CH2N(CH3)PCL2, (CH3)2NCH2CH2OPCL2, (CH3)2NCH2CH2N(CH3)P(C6H5)2, (CH3)2NCH2CH2N(CH3)P(C6H5)CL AND (CH3)2NCH2CH2N(CH3)PCL2 COMPOUNDS
BETTERMANN, G
SCHOMBURG, D
SCHMUTZLER, R
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1986, 28 (03): : 327 - 336
[5] Structures and magnetic properties of iron diphosphonates:: [NH3(CH2)2NH3][FeII{HO3PC(CH3)(OH)(PO3H)}2] • 2H2O and [NH3(CH2)2NH2(CH2)2NH3][FeIII{O3PC(CH3)(OH)(PO3H)}2] • H2O
Song, HH
Zheng, LM
Zhu, GS
Shi, Z
Feng, SH
Gao, S
Hu, Z
Xin, XQ
JOURNAL OF SOLID STATE CHEMISTRY, 2002, 164 (02) : 367 - 373
[6] SYNTHESIS AND CRYSTAL-STRUCTURE OF MG[SI(CH3)3]2.(CH3)2NCH2CH2CH2N(CH3)2
ROSCH, L
PICKARDT, J
IMME, S
BORNER, U
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 1986, 41 (12): : 1523 - 1526
[7] Synthesis and crystallographic characterization of complex [(CH3)3NCH2CH2N(CH3)3][HgI4]•H2O containing novel cation
Chen, Y
Li, HH
Chen, ZR
Huang, CC
Ren, YG
Chen, JH
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2004, 23 (12) : 1360 - 1362
[8] Synthesis and Crystallographic Characterization of Complex [（CH3）3NCH2CH2N（CH3）3][HgI4]·H2O Containing Novel Cation
CHEN Yong LI Hao-Hong CHEN Zhi-Rong② HUANG Chang-Cang REN Yong-Gang CHEN Jia-Hong (Department of Chemistry
Chinese Journal of Structural Chemistry, 2004, (12) : 1360 - 1362
[9] SYNTHESIS OF MONOMERIC COMPLEX (C2H5)3GELI-(CH3)2NCH2CH2N(CH3)2
KRUGLAYA, OA
BRAVOZHIVOTOVSKII, DA
KOROTAEVA, IM
VYAZANKIN, NS
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1975, 24 (06): : 1356 - 1356
[10] Regarding ethyl-isoamyl methanol CH3/CH3 > CH-(CH2)(2)-CH/OH-C2H3 and methyl-isohexyl methanol CH3/CH3 > CH-(CH2)(3)-CH/OH-CH3
Buelens, A
RECUEIL DES TRAVAUX CHIMIQUES DES PAYS-BAS ET DE LA BELGIQUE, 1909, 28 : 113 - 119

← 1 2 3 4 5 →