Density functional (B3LYP) and the second-order Moller-Plesset (MP2) theoretical method investigate the geometric configurations of the D•••CO (D=He, Ne, Ar, Kr and Xe) complexes

被引：0

作者：

Yuan Kun ^{[1
]}

Zhu Yuancheng ^{[1
]}

Liu Liu ^{[1
]}

机构：

[1] Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Peoples R China

来源：

CHEMICAL, MATERIAL AND METALLURGICAL ENGINEERING III, PTS 1-3 | 2014年 / 881-883卷

关键词：

Density functional; The second-order Moller-Plesset; Geometric configurations; van der Waals complexes;

D O I：

10.4028/www.scientific.net/AMR.881-883.187

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Density functional (B3LYP) and the second-order Moller-Plesset (MP2) theoretical method with different basis sets are used to investigate the geometric configurations of the D center dot center dot center dot CO (D=He, Ne, Ar, Kr and Xe) complexes. The results showed that C end of the CO molecule can close and interact with D atom and form stable van der Waals complex, so does the O end of the CO molecule. It is suggested that the interaction between CO and D atom is not electrostatic interaction in nature. The harmonic frequency analyses and Mulliken charge distributions of five complexes were performed at the MP2/aug-cc-pvtz/DGDZVP level.

引用

页码：187 / 191

页数：5

共 8 条

[1] Complexation of Na+ and K+ to aromatic amino acids:: A density functional computational study of cation-π interactions [J].

Dunbar, RC .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (34) :8067-8074

[2]

Feng Y, CHEM COMM, V2004, P88

[3] Do single-electron lithium bonds exist?: Prediction and characterization of the H3C•••Li-Y (Y = H, F, OH, CN, NC, and CCH) complexes [J].

Li, Ying ;

Wu, Di ;

Li, Zhi-Ru ;

Chen, Wei ;

Sun, Chia-Chung .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (08)

[4] A molecular orbital explanation of bond distance variation caused by hydrogen bond formation [J].

Mohri, Fumihito .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 770 (1-3) :179-184

[5] Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains [J].

Nagy, Peter I. ;

Erhardt, Paul W. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (18) :4342-4354

[6] Encapsulation of protonated diamines in a water-soluble, chiral, supramolecular assembly allows for measurement of hydrogen-bond breaking followed by nitrogen inversion/rotation [J].

Pluth, Michael D. ;

Bergman, Robert G. ;

Raymond, Kenneth N. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (20) :6362-6366

[7]

Raqhavendra B, 2007, PHYS CHEM A, V111, P9699

[8] Theoretical investigation of C-H•••M interactions in organometallic complexes:: A natural bond orbital (NBO) study [J].

Thakur, Tejender S. ;

Desiraju, Gautam R. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 810 (1-3) :143-154

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