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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >AM1/CI, CNDO/S and ZINDO/S computations of absorption bands and their intensities in the UV spectra of some 4(3H)-quinazolinones
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AM1/CI, CNDO/S and ZINDO/S computations of absorption bands and their intensities in the UV spectra of some 4(3H)-quinazolinones

机译：一些4（3H）-喹唑啉酮的吸收谱及其在UV光谱中的强度的AM1 / CI，CNDO / S和ZINDO / S计算

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A detailed analysis of both frontier MOs and electronic transitions in UV spectra of 16 4-quinazolinone derivatives has been carried out in MO terms, by semiempirical methods AM1/Cl, CNDO/S and ZINDO/S. On the basis of experimental and theoretical investigations by the ZINDO/S and CNDO/S methods the long-wavelength bands of 4(3H)-quinazolinone and its derivatives have been assigned to n -> pi* transition of the > C=O fragment and to the transition caused by intramolecular charge transfer from Ph and N=C-N fragments to > C=O group. It was shown that theoretically obtained electronic transitions applying method AM1/CI are not in agreement with experimental data observed for the 4(3H)quinazolinone and 2,4(1H,3H)-quinazolinedione. Good correlation of theoretical and experimental data has been obtained by the method ZINDO/S for the wavelengths and the molar extinction coefficients of the compounds studied. Satisfactory correlation of theoretical and experimental data has also been obtained by the method CNDO/S with singly and doubly excited configurations, for the wavelengths only. Such correlations on experimental and theoretical wavelength and molar absorption coefficients of 4-quinazolinone derivatives are carried out for the first time. (c) 2005 Elsevier B.V. All rights reserved.
机译：通过半经验方法AM1 / Cl，CNDO / S和ZINDO / S，以MO术语对16种4-喹唑啉酮衍生物的前沿MO和紫外光谱中的电子跃迁进行了详细分析。在通过ZINDO / S和CNDO / S方法进行的实验和理论研究的基础上，已将4（3H）-喹唑啉酮及其衍生物的长波带指定为> C = O片段的n-> pi *跃迁以及由分子内电荷从Ph和N = CN片段转移到> C = O基团引起的过渡。结果表明，使用AM1 / CI方法获得的理论电子跃迁与对4（3H）喹唑啉酮和2,4（1H，3H）-喹唑啉二酮的实验数据不一致。通过ZINDO / S方法，对于所研究化合物的波长和摩尔消光系数，已获得了理论和实验数据的良好相关性。通过CNDO / S方法，仅对波长具有单激发和双激发构型，也获得了理论和实验数据的令人满意的相关性。首次进行了4-喹唑啉酮衍生物的实验和理论波长与摩尔吸收系数的相关性分析。 （c）2005 Elsevier B.V.保留所有权利。

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