Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling

Attila Bende; Ioan Turcu

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Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling

机译：氮取代的吩噻嗪衍生物：分子自组装的建模。

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The study aims to present a detailed theoretical investigation of noncovalent intermolecular interactions between different π–π stacking nitrogen substituted phenothiazine derivatives by applying second-order Møller-Plesset perturbation (MP2), density functional (DFT) and semiempirical theories. The conformational stability of these molecular systems is mainly given by the dispersion-type electron correlation effects. The density functional tight-binding (DFTB) method applied for dimer structures are compared with the results obtained by the higher level theoretical methods. Additionally, the optimal configuration of the investigated supramolecular systems and their self-assembling properties are discussed.

机译：本研究旨在通过应用二阶Møller-Plesset扰动（MP2），密度泛函（DFT）和半经验理论，对不同π-π堆积氮取代的吩噻嗪衍生物之间的非共价分子间相互作用进行详细的理论研究。这些分子系统的构象稳定性主要由分散型电子相关效应给出。将用于二聚体结构的密度泛函紧密结合（DFTB）方法与通过更高级别的理论方法获得的结果进行了比较。此外，讨论了研究的超分子系统的最佳配置及其自组装性能。

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《International Journal of Molecular Sciences》 |2011年第5期|共15页
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Attila Bende; Ioan Turcu;
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中图分类生物物理学;
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1. Molecular modeling of phenothiazine derivatives: Self-assembling properties [J] . Bende A., Grosu I., Turcu I. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第47期

机译：吩噻嗪衍生物的分子模型：自组装性质
2. Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach [J] . Oluwatoba Emmanuel Oyeneyin, Isaiah Ajibade Adejoro, Babatunde Temitope Ogunyemi, Journal of Taibah University for Science . 2018,第4期

机译：结构和溶剂对基于10-辛基噻吩的吩噻嗪和取代衍生物的分子和非线性光学性质的依赖-一种理论方法
3. Molecular orbital calculations and physical properties of 1,4-benzothiazino[2,3-b] phenothiazine and its substituted derivatives [J] . I.A. Silberg, I. Silaghi-dumitrescu, C. Cristea, Heterocyclic communications . 1999,第2期

机译：1,4-苯并噻嗪[2,3-b]吩噻嗪及其取代衍生物的分子轨道计算和物理性质
4. Photorefractive molecular composite bearing the phenothiazine derivatives [C] . Dong Hoon Choi, Woong Gi Jun, Kwang Yong Oh Conference on Organic Photorefractive and Photosensitive Materials for Holographic Applications, Jul 9, 2002, Seattle, Washington, USA . 2002

机译：带有吩噻嗪衍生物的光折变分子复合材料
5. THE SYNTHESIS OF 3,8-DIAZABICYCLO(3.2.1)OCTANE AND SOME OF ITS NITROGEN SUBSTITUTED DERIVATIVES. [D] . BLACKMAN, SAMUEL W. 1960

机译：3,8-二氮杂双（3.2.1）辛酸的合成及其一些氮取代的衍生物。
6. Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling [O] . Attila Bende, Ioan Turcu 2011

机译：氮取代的吩噻嗪衍生物：分子自组装的建模。
7. Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling [O] . Bende, Attila, Turcu, Ioan 2011

机译：氮取代的吩噻嗪衍生物：分子自组装的建模。
8. Nido-Carborane Building-Block Reagents. 4. Regiospecific Substitution at Boron in 2,3-R2C2B4H6 Cages: Evidence for Intramolecular C-H---H Bridge Interactions in 2,3-R2C2B4H4H5-4-R' Derivatives [R] . Grimes, R. N. 1988

机译：Nido-Carborane Building-Block Reagents。 4.在2,3-R2C2B4H6笼中硼的区域特异性取代：2,3-R2C2B4H4H5-4-R'衍生物中分子内C-H --- H桥相互作用的证据

Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling

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