Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

Synthesis, spectral characterization and X-ray crystal structure studies of 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide: Hirshfeld surface, DFT and thermal analysis

(2018) Karthik Kumara et al.   JOURNAL OF MOLECULAR STRUCTURE

Z-scan studies of third-order nonlinear optical and optical limiting properties of chalcones doped Poly(methyl methacrylate) thin films for visible laser protection

(2018) Shivaraj R. Maidur et al.   OPTICAL MATERIALS

Structural characterizations, Hirshfeld surface analyses, and third-order nonlinear optical properties of two novel chalcone derivatives

(2018) Shivaraj R. Maidur et al.   OPTICAL MATERIALS

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

(2017) M. Raja et al.   JOURNAL OF MOLECULAR STRUCTURE

Physico-chemical characterization, density functional theory (DFT) studies and Hirshfeld surface analysis of a new organic optical material: 1H-benzo[ d ]imidazol-3-ium-2,4,6-trinitrobenzene-1,3 bis(olate)

(2017) P. Dhamodharan et al.   JOURNAL OF MOLECULAR STRUCTURE

Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

(2017) Jean M.F. Custodio et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectral, optical, thermal, Hirshfeld, antimicrobial studies and computational calculations of a new organic crystal, 1 H -benzo[ d ]imidazol-3-ium-3,5-dinitrobenzoate

(2017) K. Sathya et al.   JOURNAL OF MOLECULAR STRUCTURE

Hydrogen bonded R22(8) graph set in inducing charge transfer mechanism in guanidinium-3,5-dinitrobenzoate: A combined experimental, theoretical and Hirshfeld surface study

(2017) P. Muthuraja et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, growth, structural characterization, Hirshfeld analysis and nonlinear optical studies of a methyl substituted chalcone

(2017) Shobha R. Prabhu et al.   JOURNAL OF MOLECULAR STRUCTURE

New five coordinated supramolecular structured cadmium complex as precursor for CdO nanoparticles: Synthesis, crystal structure, theoretical and 3D Hirshfeld surface analyses

(2017) S. Ghanbari Niyaky et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one

(2017) Rajesh Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectral (FT-IR, FT-Raman, UV, and fluorescence), DFT, and solid state interaction analyses of ( E )-4-(3,4-dimethoxybenzylideneamino)-1,5-dimethyl-2-phenyl-1 H -pyrazol-3(2 H )-one

(2017) Mohammad Sayed Alam et al.   JOURNAL OF MOLECULAR STRUCTURE

Systematic evaluation of a new organic material: 1-methyl-1H-imidazol-3-ium-2,4,6-trinitrobenzene-1,3-bis(olate) for optoelectronics through spectral, structural, electrical, optical, quantum chemical and Hirshfeld surface studies

(2017) P. Dhamodharan et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Studies on synthesis, structural, luminescent and thermal properties of a new non-linear optical crystal: 4-amino-4H-1,2,4-triazol-1-ium-3-hydroxy-2,4,6-trinitrophenolate

(2017) P. Dhamodharan et al.   PHYSICA B-CONDENSED MATTER

Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one

(2017) Shivaraj R. Maidur et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Growth, spectral, optical, thermal, and mechanical behaviour of an organic single crystal: Quinolinium 2-carboxy 6-nitrophthalate monohydrate

(2016) J. Mohana et al.   JOURNAL OF CRYSTAL GROWTH

Experimental (FTIR, Raman, UV–visible and PL) and theoretical (DFT and TDDFT) studies on bis(8–hydroxyquinolinium) tetrachlorocobaltate(II) compound

(2016) Soumaya Chaouachi et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic, optical, thermal, antimicrobial and density functional theory studies of 4-aminopyridinium 4-hydroxy benzoate hydrate crystal

(2016) P. Karthiga Devi et al.   JOURNAL OF MOLECULAR STRUCTURE

Evaluation of suitability of AMT single crystal for optical limiting applications by performing structural, dielectric, mechanical, optical and third order nonlinearity characterization studies

(2016) N. Elavarasu et al.   OPTICS AND LASER TECHNOLOGY

Combined theoretical and experimental studies on the molecular structure, spectral and Hirshfeld surface studies of NLO tris(thiourea)zinc(II) sulfate crystals

(2015) K. Muthu et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT, Hirshfeld surfaces, spectral and in vivo cytotoxic studies of 7a-Aza-B-homostigmast-5-eno [7a,7-d] tetrazole

(2015) Mahboob Alam et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural elucidation, density functional calculations and contribution of intermolecular interactions in cholest-4-en-3-one crystals: Insights from X-ray and Hirshfeld surface analysis

(2015) Hena Khanam et al.   JOURNAL OF MOLECULAR STRUCTURE

Growth, hyperpolarizability, characterization and theoretical studies of NLO active tris(allylthiourea)mercury(II) chloride

(2015) M. Rajasekar et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, molecular structure, spectroscopic characterization and quantum chemical calculation studies of (2E)-1-(5-chlorothiophen-2-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(2015) C.S. Chidan Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations

(2015) Kaliyaperumal Thanigaimani et al.   JOURNAL OF MOLECULAR STRUCTURE

Optical, vibrational, NBO, first-order molecular hyperpolarizability and Hirshfeld surface analysis of a nonlinear optical chalcone

(2015) A. Aditya Prasad et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

A new multicomponent salt of imidazole and tetrabromoterepthalic acid: Structural, optical, thermal, electrical transport properties and antibacterial activity along with Hirshfeld surface analysis

(2015) Sanjoy Kumar Dey et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

Structural elucidation and contribution of intermolecular interactions in O-hydroxy acyl aromatics: Insights from X-ray and Hirshfeld surface analysis

(2014) Saikat Kumar Seth   JOURNAL OF MOLECULAR STRUCTURE

Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory

(2014) K. Govindarasu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Third order nonlinear optical studies of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one

(2013) K. Janardhana et al.   JOURNAL OF CRYSTAL GROWTH

Crystal growth and second harmonic generation efficiency of a chalcone derivative

(2013) V. Meenatchi et al.   PHYSICA B-CONDENSED MATTER

Tuning the formation of MOFs by pH influence: X-ray structural variations and Hirshfeld surface analyses of 2-amino-5-nitropyridine with cadmium chloride

(2012) Saikat Kumar Seth   CRYSTENGCOMM

Structural and optical properties of a new chalcone single crystal

(2012) P.C. Rajesh Kumar et al.   JOURNAL OF CRYSTAL GROWTH

Synthesis, growth and characterization of π conjugated organic nonlinear optical chalcone derivative

(2012) A.N. Prabhu et al.   MATERIALS CHEMISTRY AND PHYSICS

Molecular structures, FT-IR and FT-Raman spectra, NBO analysis, NLO properties, reactive sites and quantum chemical calculations of keto–enol tautomerism (2-amino-4-pyrimidinol and 2-amino-pyrimidine-4(1H)-one)

(2012) V. Balachandran et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Growth, characterization, crystal and molecular structure studies of

(2011) H.R. Manjunath et al.   JOURNAL OF CRYSTAL GROWTH

Optical and structural properties of chalcone NLO single crystals

(2011) P.C. Rajesh Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2010) Basak Kosar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Growth and characterization of nonlinear optical γ-glycine single crystal from lithium acetate as solvent

(2009) P.V. Dhanaraj et al.   MATERIALS CHEMISTRY AND PHYSICS

Three new co-crystals of hydroquinone: crystal structures and Hirshfeld surface analysis of intermolecular interactions

(2009) Henrik F. Clausen et al.   NEW JOURNAL OF CHEMISTRY

3,3′-Benzene-1,4-diylbis[1-(substituted)phenylprop-2-en-1-one] derivatives: A new class of materials for third-order nonlinear optical applications

(2009) P. Poornesh et al.   OPTICS COMMUNICATIONS

Strength from weakness: CH⋯π stabilized conformational tuning of benzyl ethers and a consequent co-operative edge-to-face CH⋯π network

(2008) Kana M. Sureshan et al.   CRYSTENGCOMM

Synthesis, growth and characterization of 3-nitroacetanilide—A new organic nonlinear optical crystal by Bridgman technique

(2008) M. Lenin et al.   JOURNAL OF CRYSTAL GROWTH

Synthesis, crystal growth, characterization and structure–NLO property relationship in 1,3-bis(4-methoxyphenyl)prop-2-en-1-one single crystal

(2008) H.J. Ravindra et al.   JOURNAL OF CRYSTAL GROWTH

Growth and characterization of l-prolinium picrate single crystal: A promising NLO crystal

(2007) T. Uma Devi et al.   JOURNAL OF CRYSTAL GROWTH