PMID- 20544238
OWN - NLM
STAT- MEDLINE
DCOM- 20110816
LR  - 20211020
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 17
IP  - 4
DP  - 2011 Apr
TI  - Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; 
      Y=F, Cl, Br) complexes.
PG  - 757-67
LID - 10.1007/s00894-010-0768-7 [doi]
AB  - The nature of the lithium/hydrogen bonding between (CH(2))(2)X(X: C=CH(2), O, S) 
      and LiY/HY(Y=F, Cl, Br) have been theoretically investigated at MP2/6-311++G (d, 
      p) level, using Bader's "atoms in molecules (AIM)" theory and Weinhold's "natural 
      bond orbital (NBO)" methodology. The molecule formation density differences 
      (MFDD) of the titled complexes are analyzed. Two kinds of geometries of the 
      lithium/hydrogen bonded complexes are compared. As a whole, the nature of lithium 
      bond and hydrogen bond are different. For the same electron donor and the same 
      acceptor, lithium bond is stronger than hydrogen bond. For the same electron 
      acceptor and different kind of donors, the interaction energies follows the 
      n-type> pi-type > pseudo-pi-type order. For the same (CH(2))(2)X, the interaction 
      energy increases in the sequence of Y=F, Cl and Br for lithium bond systems while 
      it decreases for hydrogen bond systems. Electron transfer plays an important role 
      in the formation of lithium bond systems while it is less important in the 
      hydrogen bond systems.
FAU - Li, Xiaoyan
AU  - Li X
AD  - Institute of Computational Quantum Chemistry, College of Chemistry and Material 
      Science, Hebei Normal University, Shijiazhuang 050016, China.
FAU - Zeng, Yanli
AU  - Zeng Y
FAU - Zhang, Xueying
AU  - Zhang X
FAU - Zheng, Shijun
AU  - Zheng S
FAU - Meng, Lingpeng
AU  - Meng L
LA  - eng
PT  - Journal Article
DEP - 20100612
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Lithium Compounds)
RN  - 9FN79X2M3F (Lithium)
SB  - IM
MH  - Computer Simulation
MH  - Electrons
MH  - Hydrogen Bonding
MH  - Lithium/*chemistry
MH  - Lithium Compounds/*chemistry
MH  - *Models, Chemical
MH  - Static Electricity
EDAT- 2010/06/15 06:00
MHDA- 2011/08/17 06:00
CRDT- 2010/06/15 06:00
PHST- 2010/03/01 00:00 [received]
PHST- 2010/05/25 00:00 [accepted]
PHST- 2010/06/15 06:00 [entrez]
PHST- 2010/06/15 06:00 [pubmed]
PHST- 2011/08/17 06:00 [medline]
AID - 10.1007/s00894-010-0768-7 [doi]
PST - ppublish
SO  - J Mol Model. 2011 Apr;17(4):757-67. doi: 10.1007/s00894-010-0768-7. Epub 2010 Jun 
      12.