NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intra- intermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.BIBECHANA 15 (2018) 131-139

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A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1–3)

Journal of Computational Chemistry ◽

10.1002/jcc.25371 ◽

2018 ◽

Vol 40 (9) ◽

pp. 971-979 ◽

Cited By ~ 6

Author(s):

Yan Ying Liang ◽

Bo Li ◽

Xuan Xu ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Excess Electron ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Compounds

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Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

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Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Applied Organometallic Chemistry ◽

10.1002/aoc.6125 ◽

2020 ◽

Author(s):

Davut Avcı ◽

Yalda Saeedi ◽

Adil Başoğlu ◽

Necmi Dege ◽

Sümeyye Altürk ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Optical Material ◽

Material Synthesis ◽

Functional Theory ◽

Linear And Nonlinear ◽

Spectral Characterizations

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Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

Chemical Science ◽

10.1039/c9sc05161a ◽

2020 ◽

Vol 11 (8) ◽

pp. 2231-2242 ◽

Cited By ~ 3

Author(s):

Croix J. Laconsay ◽

Ka Yi Tsui ◽

Dean J. Tantillo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electric Field ◽

Ab Initio ◽

External Electric Field ◽

Density Functional ◽

Natural Bond Orbital ◽

Nbo Analysis ◽

Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01060 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1294-1304 ◽

Cited By ~ 12

Author(s):

Zhongwei Hu ◽

Jochen Autschbach ◽

Lasse Jensen

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Time Dependent ◽

Response Theory ◽

Third Order ◽

Functional Theory ◽

Dependent Density

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Theoretical studies on nonlinear optical properties of formaldehyde oligomers byab initio and density functional theory methods

Journal of Computational Chemistry ◽

10.1002/jcc.20294 ◽

2005 ◽

Vol 26 (15) ◽

pp. 1543-1564 ◽

Cited By ~ 20

Author(s):

Hui-Yin Wu ◽

Ajay Chaudhari ◽

Shyi-Long Lee

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Theoretical Studies ◽

Functional Theory

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Density Functional Theory Investigation on the Second-Order Nonlinear Optical Properties of Chlorobenzyl-o-Carborane Derivatives

Chinese Journal of Chemistry ◽

10.1002/cjoc.201200514 ◽

2012 ◽

Vol 30 (10) ◽

pp. 2349-2355 ◽

Cited By ~ 6

Author(s):

Yan Liu ◽

Guochun Yang ◽

Shiling Sun ◽

Zhongmin Su

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

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Study of the nonlinear optical properties of 4-nitroaniline type compounds by density functional theory calculations: Towards new NLO materials

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.04.016 ◽

2018 ◽

Vol 1133 ◽

pp. 25-32 ◽

Cited By ~ 3

Author(s):

Said Figueredo López ◽

Manuel Páez Meza ◽

Francisco Torres Hoyos

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Nlo Materials

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Second-Order Nonlinear Optical Properties of Trisubstituted Keggin and Wells−Dawson Polyoxometalates: Density Functional Theory Investigation of the Inorganic Donor-Conjugated Bridge−Acceptor Structure

Inorganic Chemistry ◽

10.1021/ic900829z ◽

2009 ◽

Vol 48 (17) ◽

pp. 8115-8119 ◽

Cited By ~ 43

Author(s):

Chun-Guang Liu ◽

Wei Guan ◽

Ping Song ◽

Zhong-Min Su ◽

Chan Yao ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

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Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽

10.1039/c4ra04548c ◽

2014 ◽

Vol 4 (72) ◽

pp. 38300-38309 ◽

Cited By ~ 7

Author(s):

Chun-Guang Liu ◽

Ming-Li Gao ◽

Zhi-Jian Wu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Second Order ◽

Nonlinear Optical Properties ◽

Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

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