Geometries and vibrational frequencies for calcium and strontium radical salts of H, F, Cl, Br, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2, CH3, OCH3, SCH3, HCOO, CH3COO, HCONH and HCONCH3

被引：24

作者：

Chan, WT ^{[1
]}

Hamilton, IP ^{[1
]}

机构：

[1] Wilfrid Laurier Univ, Dept Chem, Waterloo, ON N2L 3C5, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)01106-3

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：

Geometries and vibrational frequencies for the ground states of a variety of metal-ligand alkaline earth radical salts of calcium and strontium are computed using the B3LYP density functional method with 6-31 + + G** and DZVP basis sets. Ligands considered are both monodentate (H, F, Cl, Br, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2, CH3, OCH3, SCH3) and bidentate (HCOO, CH3COO, HCONH, HCONCH3) species that have been studied in the gas phase. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：217 / 224

页数：8

共 50 条

[41] Substituent Effects on the Properties of Pnicogen-Bonded Complexes H2XP:PYH2, for X, Y = F, Cl, OH, NC, CCH, CH3, CN, and H
Del Bene, Janet E.
Alkorta, Ibon
Elguero, Jose
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (01): : 224 - 233
[42] AB-INITIO STUDY ON THE IMINE-ENAMINE TAUTOMERISM OF THE ALPHA-SUBSTITUTED IMINES (XH(2)CCH=NH, X=H, BH2, CH3, NH2, OH, F, CL, CN, NO)
LIN, JF
WU, CC
LIEN, MH
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (46): : 16903 - 16908
[43] Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2
Ibon Alkorta
José Elguero
Structural Chemistry, 2010, 21 : 755 - 759
[44] Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2
Alkorta, Ibon
Elguero, Jose
STRUCTURAL CHEMISTRY, 2010, 21 (04) : 755 - 759
[45] Theoretical Study of the Tautomerism, Structures, and Vibrational Frequencies of the Phosphaalkenes XP=C(CH3)2 (X = H, F, Cl, Br, OH, ArF (ArF=2,6-(CF3)2C6H3))
Watts, John D.
Watts, David J.
Huang, Ming-Ju
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (10): : 1886 - 1891
[46] Theoretical study of the tautomerism, structures, and vibrational frequencies of the phosphaalkenes XP=C(CH3)2 (X = H, F, Cl, Br, OH, ArF (ArF=2,6-(CF3)2C6H3))
Watts, John D.
Watts, David J.
Huang, Ming-Ju
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[47] Effects of substituents and charge on the RCHO⋯X–Y {X = Cl, Br, I; Y = –CF3, –CF2H, –CFH2, –CN, –CCH, –CCCN; R = –OH, –OCH3, –NH2, –O−} halogen-bonded complexes
Damanjit Kaur
Rajinder Kaur
Bilal Ahmad Shiekh
Structural Chemistry, 2016, 27 : 961 - 971
[48] The Dual Role of Halogen, Chalcogen, and Pnictogen Atoms as Lewis Acid and Base: Triangular XBr: SHX: PH2X Complexes (X=F, Cl, Br, CN, NC, OH, NH2, and OCH3)
Esrafili, Mehdi D.
Mohammadian-Sabet, Fariba
Baneshi, Mohammad Mehdi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2015, 115 (22) : 1580 - 1586
[49] 2.: Computational study of cation I-H+ of bisubstituted (2,7 or 4,5) 1,8-bis(dimethylamino)naphthalenes, (R = -CH3, -OCH3, -NH2, -NO2, -F, -Cl, -Br) using AM1 and PM3 semiempirical methods
Davila, VL
Estevez, JG
Pantoja, A
Santiago, Z
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U444 - U444
[50] Substituent effects on the properties of the hemi-bonded complexes (XH2P•••NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH)
Ji, Li Fei
Li, An Yong
Li, Zhuo Zhe
Ge, Zhi Xing
JOURNAL OF MOLECULAR MODELING, 2016, 22 (01) : 1 - 9

← 1 2 3 4 5 →