Synthesis, spectroscopic analysis and NLO properties of 4-(4-N-Hexyloxyphenyl)-2-Methyl-3-Butyn-2-Ol (4HP2M3B) by quantum mechanical calculations

2021 ◽  
Author(s):  
Arockiasamy Ajay Praveenkumar ◽  
A. Sandy Subala ◽  
K.V. Anand ◽  
R. Ganapathi Raman
Keyword(s):  
Spectroscopic Analysis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nlo Properties

Quantum mechanical calculations and spectroscopic analysis of fluorinated vinyl ether molecules

1999 ◽  
Vol 95 (1-2) ◽  
pp. 105-116 ◽  
Author(s):  
S. Radice ◽  
V. Tortelli ◽  
M. Causà ◽  
C. Castiglioni ◽  
G. Zerbi
Keyword(s):  
Vinyl Ether ◽  
Spectroscopic Analysis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Intramolecular Hydrogen Bond Driven Conformational Selectivity of Coumarin Derivatives of Resorcin[4]arene

2020 ◽  
Vol 21 (17) ◽  
pp. 6160
Author(s):  
Anna Szafraniec ◽  
Waldemar Iwanek
Keyword(s):  
Hydrogen Bond ◽  
Fluorescence Quenching ◽  
Spectroscopic Analysis ◽  
Coumarin Derivative ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coumarin Derivatives ◽  
Strong Fluorescence ◽  
Intramolecular Hydrogen ◽  
Derivatives Of

In this study, the synthesis and structure of 4-aminocoumarin derivatives of resorcin[4]arene were investigated. Spectroscopic analysis and quantum mechanical calculations showed that this molecule undertakes a crown-in conformation in chloroform. The conformations of the aminocoumarin derivative of resorcin[4]arene were compared with a hydroxycoumarin derivative of resorcin[4]arene, and the effect of the substituent on the conformational selectivity of the coumarin derivatives of resorcin[4]arene was demonstrated. Both UV-VIS and fluorescence spectroscopy for the coumarin derivative of resorcin[4]arene (3) were performed, and a strong fluorescence quenching of derivative 3 compared to 4-aminocoumarin was observed.

scholarly journals Molecular Structure, Vibrational Spectral Studies, NLO Properties and frontier molecular investigations of 2-Chloro-6-Fluoro Benzaldehyde by DFT

2021 ◽  
pp. 481-483
Author(s):  
S. K. Tyagi ◽  
Sachin Kumar
Keyword(s):  
Aromatic Aldehydes ◽  
Spectral Studies ◽  
Quantum Mechanical ◽  
Geometrical Parameters ◽  
Quantum Mechanical Calculations ◽  
Nlo Properties ◽  
Thermodynamic Constants ◽  
Wide Range ◽  
Wave Numbers ◽  
Homo Lumo

Benzaldehyde and its derivatives are the simplest in aromatic aldehydes and have wide range of use in different industries. Due to this reason, there exist a vast field of study of substituted benzaldehydes. Quantum mechanical calculations of geometries, energies, vibrational wave numbers and thermodynamic constants have been performed with Gaussian 09 program package using the beece-3-Lee-Yang-Parr- (B3LYP) functional supplemented with the standard 6-31G (DP). The optimized geometrical parameters obtained by computational methods. The thermodynamic properties as heat capacity, entropy and enthalpy of the titled compounds are derived also dipole moment, Polarizability and hyperpolarizability are calculated along with brief study of HOMO-LUMO is done.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole
Sign in / Sign up

Export Citation Format

Share Document