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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 55, Number 3
JKCSEZ 55(3)
June 20, 2011 

 
Title
Theoretical Studies of Hydrogen Bond Interactions in 4-Substituted Benzoic Acids Dimers

4-치환된 벤조산 2합체에서의 수소 결합 상호작용에 대한 이론적 연구
Author
Alireza Salimi Beni* Alireza Najafi Chermahini*, Hashem Sharghi

Alireza Salimi Beni* Alireza Najafi Chermahini*, Hashem Sharghi
Keywords
수소 결합, 벤조산, 치환 효과, NBO 분석, DFT, MP2, HF , Hydrogen bonding, Benzoic acid, Substituted effect, NBO analysis, DFT, MP2, HF
Abstract
벤조산 유도체(NH2, OH, H, F, Cl, CN, NO, NO2) 의 두 형태를 6-311++G(d,p) 바탕 집합을 이용하여 MP2, DFT 및 HF 수준으로 연구하였으며, cis이성 질체가 더 안정하였다. 벤조산의 수소 결합 형성은 안정화 에너지를 이용하여 추 산하였으며, 이합체에 대한 수소결합 에너지 계산치는 고리에서 협동 상호작용이 일어남을 보여주었다. 페닐 고리로 전자 를 밀어내는 그룹(ERG)은 더 안정한 수소 결합이 형성하였다. 이합체에서 O-H 결합의 적색이동은 -565.3에서 -589.3 cm-1 범위였 으며, 상호 작용의 특성은 NBO 분석을 이용하여 연구하였다.

Two conformations of benzoic acid derivatives (NH2, OH, H, F, Cl, CN, NO, NO2) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O?H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

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392 - 399
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