scholarly journals Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

2015 ◽  
Vol 17 (31) ◽  
pp. 20093-20099 ◽  
Author(s):  
Shaohong L. Li ◽  
Xuefei Xu ◽  
Donald G. Truhlar
Keyword(s):  
Wave Function ◽  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Density Functional ◽  
Computational Simulation ◽  
Electronic States ◽  
Excited Electronic States ◽  
Density Functional Methods ◽  
Functional Methods

Low-lying excited electronic states of thioanisole are calculated by various wave function and density functional methods. Electronic absorption spectrum is simulated and interpreted.

CONSTRAINING SYMMETRY RESTORATION WITHIN THE NUCLEAR ENERGY DENSITY FUNCTIONAL METHOD

2010 ◽  
Vol 25 (21n23) ◽  
pp. 2016-2017
Author(s):  
J. SADOUDI ◽  
T. DUGUET
Keyword(s):  
Wave Function ◽  
Energy Density ◽  
Density Functional ◽  
Nuclear Energy ◽  
Density Functional Method ◽  
Energy Functional ◽  
Functional Method ◽  
Energy Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to difficulties to formulate the restoration of symmetries within the energy functional framework.

The [4 + 4] thermocyclization of 9-anthraldehyde: synthesis, crystal structure, experimental and theoretical UV spectra, natural bonding orbital analysis and prediction of third-order nonlinear optical properties

2018 ◽  
Vol 74 (4) ◽  
pp. 480-486
Author(s):  
Seyed Amir Zarei ◽  
Keivan Akhtari ◽  
Mohammad Piltan ◽  
Shaaban M. Kamel ◽  
Joel T. Mague
Keyword(s):  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Basis Set ◽  
Monoclinic Space Group ◽  
Asymmetric Unit ◽  
Third Order ◽  
Natural Bonding Orbital

The dimer of 9-anthraldehyde, namely heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-1,9-carbaldehyde, C30H20O2, has been synthesized by refluxing an ethanol solution in the presence of M(ClO4)2 and 1,3-diaminopropan-2-ol (M = Co2+ or Cu2+). Its structure has been determined by single-crystal X-ray diffraction, showing it to be a new polymorph, referred to as polymorph II, in the monoclinic space group P21/n. It is compared with the previously reported triclinic modification [Ehrenberg (1968). Acta Cryst. B24, 1123–1125], which is referred to as polymorph I. The asymmetric unit of polymorph II contains two half molecules located on crystallographic centres, while the asymmetric unit of polymorph I includes one half molecule, also located on a crystallographic centre. Time-dependent density functional theory (TD-DFT) at the RB3LYP level using the 6-31G(d,p) basis set was applied. The predicted electronic absorption spectrum is in good agreement with the experimental one. The analysis of the calculated electronic absorption spectrum of polymorph II was carried out in order to assign the observed electronic transitions and to determine their character. A natural bonding orbital (NBO) analysis was executed at the same level to evaluate charge-transfer, intramolecular hydrogen-bonding interactions and hyperconjugative interactions. The third-order nonlinear optical (NLO) properties of the compound were appraised by the ZINDO/sum-over-states method in both static and dynamic states. The orientationally averaged (isotropic) value of γ for the compound is greater than the corresponding value of 4-nitroaniline (pNA).

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