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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 59, Number 3
JKCSEZ 59(3)
June 20, 2015 

Theoretical Study of Acetic Acid-Sulfur Dioxide Complexes

Acetic Acid-Sulfur Dioxide 복합체에 대한 이론 연구
Sang Myeong Lee, Eun Mo Sung*

이상명, 성은모*
Acetic acid−SO2 복합체, SO2−syn-acetic acid 복합체, SO2−anti-acetic acid 복합체 , Acetic acid−SO2 complex, SO2
Acetic acid와 SO2의 상호작용에 의해 생성되는 안정한 복합체를 알아보기 위해 MP2, B3LYP 방법으로 6-311++G(d,p), aug-cc-pVDZ, aug-cc-pVTZ basis set을 사용하여 계산하였다. Syn-acetic acid와 SO2는 세 종류의 안정한 두 자리 복합체를 형 성하였으며 anti-acetic acid도 SO2와 세 복합체를 보였으나 이들 중 둘은 한자리 복합체로 syn-acetic acid에 비해 안정성이 떨 어진다. 가장 안정한 복합체는 SO2의 S와 syn-acetic acid의 C=O가 상호작용하여 S...O=C 결합과 SO2의 O와 acetic acid의 O-H가 상호작용하여 O...H-O 결합을 갖는 두 자리 복합체, C1, C3이다. 이중 C1이 가장 큰 결합에너지 ?7.38 kcal/mol을 갖는다. 이 복합체의 안정성은 S...O와 O...H 거리가 van der Waals 반지름의 합보다 훨씬 짧다는 것으로도 알 수 있다. Vibrational frequencies의 변화에서도 이 원자들의 상호작용을 볼 수 있었다.

The formation of complexes between SO2 and acetic acid was studied theoretically. The ab initio and DFT calculations were performed with MP2 and B3LYP methods using 6-311++G(d,p), aug-cc-pVDZ and aug-cc-pVTZ basis sets. Six stable complexes were identified, and three stable bidentate complexes, C1, C2 and C3, were formed between SO2 and syn-acetic acid, which is more stable form of acetic acid. Anti-acetic acid also form three complexes, C4, C5 and C6, with SO2. C4 is bidentate and C5, C6 are monodentate complexes, which are less stable. The most stable complex, C1 has S...O=C and O...HO interactions, and the S...O and O...H distances are less than the sum of van der Waals radii. The vibrational frequencies of complexes were calculated and were compared with those of monomers. The frequency shifts after formation of complex were found, and the overall pattern of frequency shifts relative to monomers is similar among the six complexes.

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