Singlet Methylene Insertion Into Polar O-H and N-H Bonds of Water and Ammonia-Ab Initio and DFT Study

被引：1

作者：

Ramasami, K. ^{[2
]}

Ramalingam, M. ^{[1
]}

Venuvanalingam, P. ^{[3
]}

Jaccob, M. ^{[3
]}

机构：

[1] PRIST Univ, CRD, Thanjavur 613403, India

[2] Nehru Mem Coll, Dept Chem, Puthanampatti 621007, India

[3] Bharathidasan Univ, Sch Chem, Tiruchirappalli 620024, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 07期

关键词：

methylene; ab initio; DFT; QCISD; QCISD (T); O-H insertion; N-H insertion; DENSITY-FUNCTIONAL THERMOCHEMISTRY; CHLOROCARBENES INSERTIONS; TRIPLET SEPARATION; MOLLER-PLESSET; CH2; YLIDES;

D O I：

10.1002/qua.22236

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：

Correlated ab initio molecular orbital, OFT, QCISD, G3MP2, and QCISD(T) calculations have been used to investigate the geometries, energetics, and mechanisms governing the insertion reactions of (CH2)-C-1 into O-H and N-H bonds of water and ammonia, respectively, in gas phase adopting 6-311+ +g(d, p) basis set. It is found that (CH2)-C-1 reacts with water and ammonia to produce the ylide-like intermediates H2C-OH2 and H2C-NH3, which in turn undergo 1,2-hydrogen shift to produce methanol and methylamine, respectively. Results obtained indicate that in the gas phase, the ylides and the transition states are located below the reactants' energy levels. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1310-1316, 2010

引用

页码：1310 / 1316

页数：7

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