Natural Bond Orbital (NBO), Natural Population Analysis (NPA) and Non Linear Optical Properties of (1S, 2R)-2-amino-l-phenylpropan-1-ol Using DFT Method

被引：2

作者：

Charanya, C. ^{[1
]}

Sampathkrishnan, S. ^{[1
]}

Balamurugan, N. ^{[2
]}

机构：

[1] Sri Venkateshwara Coll Engn, Dept Phys, Sriperumbudur 602105, Tamil Nadu, India

[2] Dhanalakshmi Coll Engn, Dept Phys, Madras, Tamil Nadu, India

来源：

SPECTROSCOPY AND SPECTRAL ANALYSIS | 2017年 / 37卷 / 09期

关键词：

DFT; NBO; NPA; NLO; VIBRATIONAL-SPECTRA; HYPERPOLARIZABILITY;

D O I：

10.3964/j.issn.1000-0593(2017)09-2984-05

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The molecular structure of (1S, 2R)-2-amino-l-phenylpropan-l-ol (abbreviated as 2APPO) conformers have been studied in the gas phase. Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO have been performed by DE1 level of theory using B3LYP/6-311++G(d, p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital (NBO) analysis, Natural Population Analysis (NPA) and Non Linear Optical (NLO) properties have been constructed at B3LYP/6-311++G(d, p) level to understand the optical properties.

引用

页码：2984 / 2988

页数：5

共 16 条

[1] Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis [J].

Asiri, Abdullah Mohamed ;

Karabacak, Mehmet ;

Kurt, Mustafa ;

Alamry, Khalid A. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) :444-455

[2] 2ND-ORDER NONLINEARITY IN POLED-POLYMER SYSTEMS [J].

BURLAND, DM ;

MILLER, RD ;

WALSH, CA .

CHEMICAL REVIEWS, 1994, 94 (01) :31-75

[3] Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate [J].

Edwin, Bismi ;

Amalanathan, M. ;

Joe, I. Hubert .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 96 :10-17

[4] Phenylpropanolamine constricts mouse and human blood vessels by preferentially activating α2-adrenoceptors [J].

Flavahan, NA .

JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS, 2005, 313 (01) :432-439

[5]

Frisch M.J., 2016, Gaussian, V16

[6] Theoretical and vibrational spectral investigation of sodium salt of acenocoumarol [J].

Joe, I. Hubert ;

Kostova, Irena ;

Ravikumar, C. ;

Amalanathan, M. ;

Pinzaru, Simona Cinta .

JOURNAL OF RAMAN SPECTROSCOPY, 2009, 40 (08) :1033-1038

[7] Vibrational spectra and first order hyperpolarizability studies of dimethyl amino pyridinium 4-nitrophenolate 4-nitrophenol [J].

John, C. Jesintha ;

Amalanathan, M. ;

Twinkle, A. R. ;

Srinivasan, P. ;

Joe, I. Hubert .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 81 (01) :151-161

[8] NONLINEAR DIELECTRIC POLARIZATION IN OPTICAL MEDIA [J].

KLEINMAN, DA .

PHYSICAL REVIEW, 1962, 126 (06) :1977-&

[9] Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol [J].

Kosar, Basak ;

Albayrak, Cigdem .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (01) :160-167

[10] Synthesis and vibrational analysis of N-(2′-Furyl)-Imidazole [J].

Ledesma, A. E. ;

Zinczuk, J. ;

Ben Altabef, A. ;

Lopez Gonzalez, J. J. ;

Brandan, S. A. .

JOURNAL OF RAMAN SPECTROSCOPY, 2009, 40 (08) :1004-1010

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