B3LYP/6-31G**
The Investigation of Spectral and Theoretical Properties of 2 (3 Cyclopropyl 4,5 dihydro 1H 1,2,4 triazol 5 on 4 yl iminomethyl) Benzoic Acid by Using B3LYP/HF 6 31g (d,p) Basis Set
... recorded. The veda4f program was used for the identification of the calculated IR data [28]. The gauge independent atomic orbital (GIAO) 1 H and 13 C-NMR chemical shift values was calculated at ...
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Theoretical study of the chemo-, regio- and stereoselectivity of the interaction between dichlorocarbene and α-trans-himachalene using density functional theory (DFT) B3LYP/6-31G (d, p)
... ISSN : 2028-9324 Vol. 6 No. 4, July 2014 737 Les propriétés globales statiques: le potentiel chimique électronique μ, la dureté chimique η, l'indice d'électrophilie globale ω et l'indice de nucléophilie globale N ...
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Supporting Information
... /6-31G(d,p) level.....................................................................................................................................69 S11. The summarize energies of TS2s over the (S,S)- ...
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Nitroxides in polymer chemistry and biochemistry
... 1\1\GINC-AC28\FTS\UB3LYP\6-31G(d)\C6H13N1O8\JOH501\18-Jun-2009\0\\# U B3LYP/6-31G* OPT=(TS,calcfc,noeigentest,maxcyc=200) FREQ=noraman maxdi ...
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Machine learning for the prediction of molecular dipole moments obtained by density functional theory
... or Quantitative Structure-Property Relationships (QSPR) studies—and often found to be a highly relevant descrip- tor in the best models. A few recent examples are cited here [4–7]. In QSAR modeling of aromatase inhibi- ...
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Computational Quantification of the Physicochemical Effects of Heme Distortion: Redox Control in the Reaction Center Cytochrome Subunit of Blastochloris viridis
... Fe-Mulliken charges from mean cofactor coordinates Table 6: Structure-cluster Fe-atom Mulliken atomic charges derived from triplet state B3LYP/6-31g* single-point wavefunctions of models[r] ...
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← Return to Article Details TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY
... from TPR1 to substituted compounds TPR2-TPR4 with a red shift high than 60 nm. This bathochromic effect is due to the increasing of conjugation bond lengths attributed to the substitution by donor electron groups. ...
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Self Consistent Charge Density Functional Tight Binding Study of Poly(3,4 ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor
... SCC-DFTB and B3LYP/6-31G* methods, respectively. It appears that these differences are quite small. The SCC- DFTB geometry is in good agreement with DFT method while calculation time of SCC-DFTB is ...
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Vibrational Spectroscopic Studies and Dft Calculations of 4-Hydroxyacetanilide
... A complete vibrational spectrum analysis of 4-hydroxyacetanilide is performed. The wavenumbers are calculated on the basis of density functional theory using B3LYP/6-31G* basis set.Vibrational ...
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Theoretical proton affinities of alpha1 adrenoceptor ligands
... The geometries of all the protonated structures were fully optimised with the program Gaussian-98 22 using the hybrid method B3LYP with a 6-31G* basis set. Due to the size of the compounds studied a ...
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Electrochemical and photoelectrochemical studies of C. I. Acid Orange 52 oxidation
... The aim of this paper is an extensive study of the basic electrochemistry (electrooxidation) of C. I. Acid Orange 52 (Figure 1) at different anode materials and the evaluation of the optimal conditions to achieve the ...
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Evaluating the thermal vinylcyclopropane rearrangement (VCPR) as a practical method for the synthesis of difluorinated cyclopentenes : experimental and computational studies of rearrangement stereospecificity
... (with B3LYP/6- 31G* for the closed shell systems) orders the pathways correctly by reactivity, predicts the stereoselectivity of the VCPR in agreement with experiment and rationalises the effect of ...
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Quantum Chemical and Spectroscopic (Ft-Ir, Ft-Raman) Study, first order Hyperpolarizability, Nbo, Analysis Homo and Lumo Analysis of Selegiline by Abinitio Hf and Dft Method
... standard 6-31G(d,p) basis set. The computed B3LYP/6-31G(d,p) results show the best agreement with the experimental values over the other ...
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Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... and B3LYP/6-31G (d,p) calculations and the literature values are listed in Table 1, in accordance with the atom numbering scheme given in Figure ...
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Structural and Electronic Properties of [Co(benzimidazole)2I2]
... Since the crystal structure of the title compound is not available till now, the optimized structure can only be compared with other similar systems for which the crystal structures have been solved. For example, the ...
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“Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR)” by Herlina Rasyid, Ria Armunanto, Bambang Purwono, Indonesia.
... Analysis of quantitative structure-activity relationship of quinazoline compound had been carried out. Some of quinazoline derivative structures and activities were taken from literature. Electronic and molecular ...
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A comparative of quantum mechanical Calculations on adsorption of CCl2O by Carbon-Carbon & Aluminum -Nitride Nanotubes
... paper B3LYP method with 6- 31G*basis set were employed to investigate the structure optimization, energy minimization of AIN, carbon nanotubes and phosgene (Fig 1 and Table ...through B3LYP ...
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Is styrene planar in liquid phases?
... method B3LYP/6-31G * ...or B3LYP/6-31G * is used to calculate D i j R (vib) is unimportant, which is to be expected when the vibrational corrections are ...
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Theoretical study on physicochemical and geometrical properties of the anti cancer drugs Doxorubicin and Daunorubicin
... and B3LYP procedure employing the 6-31Gand 6-31G* basis ...the 6-31G and 6-31G* basis sets at the RHF level and 6-31G* basis sets at the B3LYP ...
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Solar Energy Harvesting with Fe(II)-polypyridines: Strategies for Tuning the Light Absorption and Interfacial Electron Transfer.
... the B3LYP functional 25-27 with SDD effective core potential and associated basis set for Fe, 28 and 6-31g* basis set for all other atoms (C, H, O, ...
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