Isomerism, molecular structure, and vibrational assignment of tris(triflouroacetylacetonato)iron(III): An experimental and theoretical study

2021 ◽  
pp. 131347
Author(s):  
Farzad Gandomi ◽  
Mohammad Vakili ◽  
Reza Takjoo ◽  
SayyedFaramarz Tayyari
Keyword(s):  
Molecular Structure ◽  
Theoretical Study ◽  
Vibrational Assignment

scholarly journals Electronic and Molecular Structure of High-Spin d4Complexes:  Experimental and Theoretical Study of the [Cr(D2O)6]2+Cation in Tutton's Salts [J. Am. Chem. Soc.2004,126, 16639−16652].

2005 ◽  
Vol 127 (10) ◽  
pp. 3642-3642 ◽  
Author(s):  
Christopher Dobe ◽  
Christopher Noble ◽  
Graham Carver ◽  
Philip L. W. Tregenna-Piggott ◽  
Garry J. McIntyre ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Spin ◽  
Theoretical Study ◽  
Tutton’S Salts

Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study

2009 ◽  
Vol 938 (1-3) ◽  
pp. 76-81 ◽  
Author(s):  
Sayyed Faramarz Tayyari ◽  
Tayyebeh Bakhshi ◽  
Sayyed Jalil Mahdizadeh ◽  
Sepideh Mehrani ◽  
Robert Erik Sammelson
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Vibrational Assignment

scholarly journals Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29589-29597 ◽  
Author(s):  
Jianhui Han ◽  
Xiaochun Liu ◽  
Chaofan Sun ◽  
You Li ◽  
Hang Yin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Intramolecular Proton Transfer ◽  
Great Promise ◽  
Fluorescence Sensing

Harnessing ingenious modification of molecular structure to regulate excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) characteristics holds great promise in fluorescence sensing and imaging.

Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate

2009 ◽  
Vol 893 (1-3) ◽  
pp. 17-25 ◽  
Author(s):  
Sevgi Haman Bayarı ◽  
Basak Seymen ◽  
Haci Ozısık ◽  
Semran Saglam
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Vibrational Assignment

Vibrational assignment and structure of benzoylacetone: A density functional theoretical study

2006 ◽  
Vol 794 (1-3) ◽  
pp. 204-214 ◽  
Author(s):  
S.F. Tayyari ◽  
J.S. Emampour ◽  
M. Vakili ◽  
A.R. Nekoei ◽  
H. Eshghi ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Vibrational Assignment

Theoretical study on the molecular structure of fluoroethanes

1983 ◽  
Vol 104 (3-4) ◽  
pp. 411-420 ◽  
Author(s):  
Árpád István Kiss ◽  
Antal Lopata
Keyword(s):  
Molecular Structure ◽  
Theoretical Study

Theoretical Study on Thermal Hazardous Properties of C18H10O11 and C18H18O7 Organic Peroxides

2013 ◽  
Vol 787 ◽  
pp. 301-305
Author(s):  
Yun Bo He ◽  
Wei Wang ◽  
Shi Xiong Wang ◽  
Xiang Jun Yang ◽  
Hong Guo
Keyword(s):  
Molecular Structure ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Organic Peroxides ◽  
Quantum Chemistry Calculation ◽  
The Past ◽  
Chemistry Calculation ◽  
The Stability

The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>8a>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a,1b,8b exhibit high safety.

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