Ab Initio Study of Vibrational Spectra of p-tert-Butylcalix[4]aryl Ester Complexed with Alkali Metal Cation 


Vol. 50,  No. 1, pp. 7-0, Feb.  2006
10.5012/jkcs.2006.50.1.007


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  Abstract

콘-이형체 모양의 캘릭스[4]아릴에스터 호스트(1)와 그것의 알칼리 금속 양이온과의 착물에 대하여 이론적인 적외선 흡수 스펙트럼들이 계산되었다. 진동 스펙트럼들은 RHF/6-31G 방법으로 최적화 된 후에 얻어졌다. 1+Na+ 착물의 여러 가지 C-O와 C=O 신축 운동들의 특징적인 진동수들은 2v 형태의 분자 모양을 입증하여 주는 데에 반하여, 1+K+ 착물의 구조는 4v에 가깝다는 것을 보여 주었다. 호스트 분자(1)와 1+Na+ 착물에 대한 이론적인 결과와 실험 스펙트럼들을 비교하였을 때, 계산된 진동수들이 실험 데이터와 잘 일치하는 것을 알 수 있었다. Theoretical infrared(IR) absorption spectra were calculated for the ethyl ester of p-tert-butylcalix[4]arene (1) in the cone conformer and its alkali-metal-ion complex. The vibrational spectra were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O and C=O stretching motions of the complexes show that the structure of 1+K+ complex is almost of 4v symmetry compared to 1+Na+ (2v) analogue. The theoretical results for the host molecule 1 and complex (1+Na+) were compared with the experimental results, and the calculated vibrational frequencies agree well with the features of the experimental spectra.

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  Cite this article

[IEEE Style]

K. Kim and J. Choe, "Ab Initio Study of Vibrational Spectra of p-tert-Butylcalix[4]aryl Ester Complexed with Alkali Metal Cation," Journal of the Korean Chemical Society, vol. 50, no. 1, pp. 7-0, 2006. DOI: 10.5012/jkcs.2006.50.1.007.

[ACM Style]

Kwangho Kim and Jong-In Choe. 2006. Ab Initio Study of Vibrational Spectra of p-tert-Butylcalix[4]aryl Ester Complexed with Alkali Metal Cation. Journal of the Korean Chemical Society, 50, 1, (2006), 7-0. DOI: 10.5012/jkcs.2006.50.1.007.

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