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Theoretical Investigation on the Geometries and Properties of guanine-BX_3 (X = F, Cl) complex

Chinese Journal of Structural Chemistry 2007年第7期26卷 783-792页

作者：张士国李红杨频 Department of Chemistry and Chemical Engineering Institute of Material Chemistry Binzhou University Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education Institute of Molecular Science Shanxi University

Geometries and binding energies were predicted at the B3LYP/6-311＋G＊ level for the guanine-BX3 （X = F, Cl） systems and four isomers with no imaginary frequencies have been obtained for both guanine-BF3 and guanine-bcl3, respectively. Single energy calculations using much larger basis sets （6-311＋G（2df, p） and aug-cc-pVDZ were carded out as well. It was found that the most stable isomer of guanine-BF3 is BF3 connected to N3 of guanine with the stabilization energy of-19.93 kcal/mol （BSSE corrected）, while that of guanine-BC13 is BC13 connected to O10 of guanine having stabilization energy of -15.02 kcal/mol at the same level. The analyses for the combining interaction between BX3 and guanine with the atom-in-molecules theory （AIM） and natural bond orbital （NBO） methods have been performed. The results indicated that all the isomers are formed with σ-p type interactions between guanine and BX3, in which pyridine-type nitrogen or carbonyl oxygen or nitrogen atom of amino group offers its lone pair electrons to the empty p orbital of boron atom and the concomitance of charge transfer from guanine to BX3 has occurred. Still, one or two hydrogen bonds exist in some isomers of guanine-BX3 system and contribute to the stability of complex systems. Frequency analysis suggested that the stretching vibration of BX3 undergoes a red shift in complexes. guanine-BF3 complex is more stable than guanine-BC13 although the B-Y （Y=N, O） bond distance in the latter is shorter.

关键词： density functional theory intermolecular interaction guanine-BF3 complex guanine-bcl3 complex

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