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

[31] Condensed dialkoxide complex of copper(II), [(CH3)2 NCH2CH2N(CH3)2]-Cu[{OC (CF3)2}2O]
Univ of Toronto, Toronto, Canada
Acta Crystallogr Sect C Cryst Struct Commun, pt 9 (2173-2176):
[32] Regarding bimethyl allyl-carbinol 3-3 CH3/CH3 > C=CH=CH2-CH2(OH)
Van Aerde, M
RECUEIL DES TRAVAUX CHIMIQUES DES PAYS-BAS ET DE LA BELGIQUE, 1909, 28 : 171 - 179
[33] THERMODYNAMIC FUNCTIONS OF GAS-LIKE (CH3)3GA.O(CH3)2 AND THE THERMAL-STABILITY OF (CH3)3GA.O(CH3)2 AND (CH3)3GA.O(C2H5)2
PASHINKIN, AS
MALKOVA, AS
FEDOROV, VA
ZHURNAL NEORGANICHESKOI KHIMII, 1985, 30 (12): : 3098 - 3101
[34] N-alkoxy-β-ketoiminate complexes of groups 4 and 5:: Synthesis and characterization of the complexes [(η5-C5H4R)M{CH3C(O)CHC(NCH2CHR′O)CH3}Cln] (M = Ti, n = 1; M = Nb, n = 2; R = H, Me; R′ = H, Me), [Ti{CH3C(O)CHC(NCH2CHR′O)CH3}Cl2(thf)], and [Ti{CH3C(O)CHC(NCH2CHR′O)CH3}2]
Doherty, S
Errington, RJ
Housley, N
Ridland, J
Clegg, W
Elsegood, MRJ
ORGANOMETALLICS, 1999, 18 (06) : 1018 - 1029
[35] Ab initio study on the effects of the substituent and the functional group on the isomerization of H3CC(X)=Y and H2C(X)CH=Y (Y=SiH2, PH, S; X=H, CH3, NH2, OH, F)
Chuang, CH
Lien, MH
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (10): : 1790 - 1798
[36] NMR study of phase transitions in betaine phosphite (CH3)3NCH2COOH•H2PO3
Machida, M
Ikeda, H
Kakiuchi, T
Ishibashi, T
Hasebe, K
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2003, 72 (09) : 2250 - 2255
[37] A condensed dialkoxide complex of Copper(II), [(CH3)(2)NCH2CH2N(CH3)(2)]Cu[{OC(CF3)(2)}O-2]
Hynes, RC
Willis, CJ
Payne, NC
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 1996, 52 : 2173 - 2176
[38] Neptunium(VI) Chromate Complex with 1,2-Diammoniopropane {H3NCH2CH(NH3)CH3}[(NpO2)2(CrO4)3(H2O)] · 3H2O: Synthesis, Crystal Structure and Properties
N. A. Budantseva
G. B. Andreev
A. M. Fedoseev
M. Yu. Antipin
Russian Journal of Coordination Chemistry, 2003, 29 : 653 - 657
[39] Hydrogen abstraction from CH3NH2, (CH3)2NH, and (CH3)3N by H<(O)over dot>2 radicals: A theoretical study
Shi, J. C.
Shang, Y. L.
Du, S. Y.
Luo, S. N.
CHEMICAL PHYSICS LETTERS, 2018, 691 : 307 - 313
[40] Neptunium(VI) chromate complex with 1,2-diammoniopropane {H3NCH2CH(NH3)CH3}[(NpO2)2(CrO4)3(H2O)] • 3H2O:: Synthesis, crystal structure and properties
Budantseva, NA
Andreev, GB
Fedoseev, AM
Antipin, MY
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 2003, 29 (09) : 653 - 657

← 1 2 3 4 5 →