Premium
Growth, crystal structure, thermal, spectral studies and density functional theory computational analysis of an organic nonlinear optical crystal: 2‐{3‐[2‐(4‐dimethylaminophenyl)vinyl]‐5,5‐dimethylcyclohex‐2‐enylidene}‐malonitrile
Author(s) -
Boomadevi Shanmugam,
Ramachandran Mohanraj,
Balamurugan Karuppannan,
Nayak Dipali,
Thangavel Rajalingam,
Pandiyan Krishnamoorthy,
Anandan Sambandam,
Sastikumar Dilibabu
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26741
Subject(s) - density functional theory , crystal (programming language) , photoluminescence , band gap , melting point , crystal structure , materials science , characterization (materials science) , crystal growth , chemistry , crystallography , computational chemistry , optoelectronics , nanotechnology , organic chemistry , computer science , programming language
Abstract We report on synthesis, growth and characterization of an organic nonlinear optical (NLO) crystal 2‐{3‐[2‐(4‐dimethylaminophenylvinyl]‐5,5‐dimethylcyclohex‐2‐enylidene}‐malonitrile (DAT2). The functional groups are identified by 1 H‐NMR. Large size single crystal of DAT2 of size 1.2 × 0.5 × 0.2 cm 3 is grown for the first time using solution growth technique. The physicochemical properties of DAT2 crystal such as crystal structure, melting point, optical reflectance and photoluminescence are studied experimentally. Density functional theory (DFT) analysis is employed to study the band structure, optical and electronic properties of DAT2. The theoretical bandgap was compared with the experimental one. LDA approximation has been used to compare the GGA results.