Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4- methoxybenzylidene)benzohydrazide

Suresh D.M.; Sajan D.; Diao Y.-P.; Němec I.; Hubert Joe I.; Bena Jothy V.

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Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4- methoxybenzylidene)benzohydrazide

机译：基于2,4-二羟基-N'-（4-甲氧基亚苄基）苯并肼振动光谱的分子内电荷转移的结构构型和密度泛函研究

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The NIR-FT Raman and FT-IR spectra of 2,4-dihydroxy-N′- (methoxybenzylidene) benzohydrazide (DMBBH) molecule have been recorded and analyzed. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level has been used to compute energies of different conformers of DMBBH to find out their stability, the optimized geometry of the most stable conformer and its vibrational spectrum. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated vibrational modes and potential energy distribution over the internal coordinates. The vibrational analysis confirm the charge transfer interaction between the phenyl rings through CNN skeleton. The broadening of the band at 1631 cm~(-1) and the appearance of the band at 1556 cm~(-1) strongly suggests the existence of proton equilibrium.

机译：记录并分析了2,4-二羟基-N'-（甲氧基亚苄基）苯甲酰肼（DMBBH）分子的NIR-FT拉曼光谱和FT-IR光谱。已使用B3LYP / 6-31G（d）级别的密度泛函理论（DFT）计算来计算DMBBH不同构象异构体的能量，以找出它们的稳定性，最稳定构象异构体的优化几何形状及其振动光谱。通过将电子密度等值面与静电势面（ESP）映射，可以获得有关分子的大小，形状，电荷密度分布和化学反应部位的信息。已经基于实验的红外光谱和拉曼光谱以及在内部坐标上计算出的振动模式和势能分布进行了完整的振动分析。振动分析证实了通过CNN骨架的苯环之间的电荷转移相互作用。在1631 cm〜（-1）处谱带的展宽和在1556 cm〜（-1）处谱带的出现强烈暗示了质子平衡的存在。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2013年第null期|共12页
作者
Suresh D.M.; Sajan D.; Diao Y.-P.; Němec I.; Hubert Joe I.; Bena Jothy V.;
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正文语种 eng
中图分类光化学分析法（光谱分析法）;
关键词
DFT; Electrostatic potential; FT-IR; FT-Raman spectra; NBO;

机译：DFT;静电势;FT-IR;FT-拉曼光谱;NBO;

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1. Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4- methoxybenzylidene)benzohydrazide [J] . Suresh D.M., Sajan D., Diao Y.-P., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2013,第Null期

机译：基于2,4-二羟基-N'-（4-甲氧基亚苄基）苯并肼振动光谱的分子内电荷转移的结构构型和密度泛函研究
2. Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2 [J] . Padmaja L, Ravikumar C, Sajan D, Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering . 2009,第4期

机译：抗癌药康布雷他汀-A2振动光谱的密度泛函研究结构构象和分子内电荷转移
3. VIBRATIONAL SPECTRA, STRUCTURAL COFIRMATIONS AND INTRAMOLECULAR CHARGE TRANSFER OF 4-METHYL-3-NITROBENZALDEHYDE BY DENSITY FUCTION THEORY [J] . B.S. Yadava, Vibha Sharmab, Sachin Kumarc Journal of Basic and Applied Engineering Research: JBAER . 2019,第1期

机译：密度泛函理论的4-甲基-3-硝基苯甲醛的振动光谱，结构校正和分子内电荷转移
4. Density Functional Study on the Structural Conformations and Intramolecular Charge Transfer From the Vibrational Spectra of 1 - (4- aminophenyl) 3-(3, 4 –dimethoxypheny1)-2-propen-1- one [C] . D. Sajan, Lynnette Joseph, I. Hubert Joe International Conference on Raman Spectroscopy . 2010

机译：密度函数研究从1 - （4-氨基苯基）3-（3,4-二甲氧基苯基1）-2-Prepen-1-振动光谱的结构构象和分子内电荷转移
5. (1) Flipped-out and switched-on ionophores. (2) Conformationally controlled intramolecular charge transfer complexes. (3) Intramolecular charge transfer ionophores [D] . Durocher, David Thomas. 1990

机译：（1）翻转并打开离子载体。（2）构象控制的分子内电荷转移复合物。（3）分子内电荷转移离子载体
6. Density Functional Theory based study on structural vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts [O] . Seif Bennia, Rim Milad, Sabri Messaoudi, -1

机译：基于密度泛函理论的顺-反式富勒咯烷单加合物的结构振动和核磁共振性质的研究
7. Picosecond and Nanosecond Fluorescence Decays of 4-(Dimethylamino)phenylacetylene in Comparison with Those of 4-(Dimethylamino)benzonitrile. No Evidence for Intramolecular Charge Transfer and a Nonfluorescing Intramolecular Charge Transfer State [O] . K. A. Zachariasse, T. Yoshihara, S. I. Druzhinin 2002

机译：与4-（二甲基氨基）苄腈的菲秒和纳秒荧光衰减为4-（二甲基氨基）苯乙烯。没有分子内电荷转移的证据和非滚石分子内电荷转移状态

Structural conformations and density functional study on the intramolecular charge transfer based on vibrational spectra of 2,4-dihydroxy-N′-(4- methoxybenzylidene)benzohydrazide

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