Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Vural, Hatice

doi:10.1016/j.molstruc.2016.01.076

Cited by 9 publications

(2 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Nonlinear optical (NLO) materials have been extensively researched due to their potential applications in the field of optoelectronic such as optical communication, optical computing, optical switching, optical modulation, optical logic, and dynamic image processing [63]. In order to investigate the effects of the B3LYP, B3PW91, and BPV86 levels on the NLO properties of the studied compound, the dipole moments (µ), the polarizabilities (α), the anisotropy of the polarizabilities ( ∆α ), and the mean first-order hyperpolarizabilities (β) of the title compound were calculated using the finite-field approach and are presented in Table VII.…”

Section: Nonlinear Optical (Nlo) Propertiesmentioning

confidence: 99%

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Eşme

2019

Acta Phys. Pol. A

View full text Add to dashboard Cite

The optimized structural parameters (bond lengths and bond angles), electronic, NLO, and spectroscopic properties (FT-IR, UV 1 H and 13 C NMR) of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide were investigated by the B3LYP, B3PW91, and BPV86 level of theory with the 6-311++G(d,p) basis set and were compared with the experimental values. The characterization of the covalent bond was carried out with the Wiberg bond indices (WBIs) derived through the natural bond orbital analysis. The complete vibrational frequencies have been made on the basis of the potential energy distribution (PED) obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. Moreover, the electronic properties, such as the energies of the frontier molecular orbitals (HOMO and LUMO), energy gap (∆ELUMO−HOMO), global reactivity descriptors (global hardness, global softness, chemical potential, and electrophilicity index), absorption wavelengths (λ), excitation energies (E) and oscillator strengths (f) were performed by the time-dependent density functional theory (TD-DFT) in the chloroform solvent and gas phase. The major contributions to the electronic transitions for the UV-Vis analysis were obtained using the Gauss-Sum 2.2 program Solvent effects on NMR tensors of the title compound have been investigated at the B3LYP, B3PW91, and BPV86 levels using the chloroform solvent and gas phase The weak interaction (Van der Waals), strong attraction (hydrogen bond) and strong repulsion (steric effect) in the title compound were analyzed via the reduced density gradient (RDG) analysis using Multiwfn software.

show abstract

Section: Nonlinear Optical (Nlo) Propertiesmentioning

confidence: 99%

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Eşme

2019

Acta Phys. Pol. A

View full text Add to dashboard Cite

show abstract

“…Natural bonding orbital (NBO) calculation [32] was performed to understand various second-order interactions between the filled orbital of one subsystem and the vacant orbital of another subsystem which is a measure of the intermolecular and intramolecular delocalization or hyperconjugation using NBO 3.1 program. DFT calculations were also used to calculate the dipole moment (μ), mean polarizability (α), and hyperpolarizability (β) which are some of the nonlinear optical parameters [33][34][35][36][37].…”

Section: Computational Detailsmentioning

confidence: 99%

A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

et al. 2016

View full text Add to dashboard Cite

Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational w a v e n u m b e r s f o r 1 -[ ( E ) -{ [ 4 -( m o r p h o l i n -4 -yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) moleculewere performed by using B3LYP and B3PW91 functionals for the exchange-correlation energy with the 6-311++G(d,p) basis set. The detailed assignments of vibrational wavenumbers were carried out on the basis of potential energy distribution (PED) analysis. Nonlinear optical (NLO) behavior of MPIMN was investigated by the determining of electric dipole moment (μ), polarizability (α), and first hyperpolarizability (β) by using B3LYP and B3PW91 functionals. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The frontier molecular orbitals (HOMO and LUMO) were simulated, and the obtained relatively small energy gap confirmed that charge transfer occurs within MPIMN. Finally, molecular electrostatic potential (MEP) surface was simulated to demonstrate reactive sites for the title molecule.

show abstract

A novel Cu(II) Complex of Picolinate and 1,10-Phenanthroline: Preparation, Crystal Structure Determination, Spectroscopic Characterization and Nonlinear Optical Studies

Tamer

Avcı

Atalay

2017

J Inorg Organomet Polym

View full text Add to dashboard Cite

Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

Cited by 9 publications

References 24 publications

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

A novel Cu(II) Complex of Picolinate and 1,10-Phenanthroline: Preparation, Crystal Structure Determination, Spectroscopic Characterization and Nonlinear Optical Studies

Contact Info

Product

Resources

About