Theoretical Study on Tetrazole and its Derivatives: 4. Ab Initio Study on Hydroxyl Derivatives of Tetrazole

1999 ◽  
Vol 24 (5) ◽  
pp. 319-324 ◽  
Author(s):  
Chen Zhaoxu ◽  
Xiao Heming
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Ab Initio Study ◽  
Derivatives Of

Nitro Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940047
Author(s):  
M. A. Salem ◽  
M. A. Gimaldinova ◽  
A. I. Kochaev ◽  
K. P. Katin ◽  
R. V. Ryzhuk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
High Energy ◽  
Ab Initio Study ◽  
Structures And Properties ◽  
Nitro Derivatives ◽  
Derivatives Of ◽  
Homo Lumo

We present ab initio study of structures and properties of silaprismanes Si[Formula: see text]H[Formula: see text] and their nitro derivatives Si[Formula: see text]H[Formula: see text]NO2 ([Formula: see text]–10). We found that silaprismane Si[Formula: see text]H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO–LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.

scholarly journals Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin

2012 ◽  
Vol 10 (1) ◽  
pp. 180-186 ◽  
Author(s):  
Raluca Pop ◽  
Mariana Ştefănut ◽  
Adina Căta ◽  
Cristian Tănasie ◽  
Mihai Medeleanu
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Frontier Molecular Orbital ◽  
Hydroxyl Groups ◽  
Molecular Orbital Theory ◽  
Ab Initio Study ◽  
Wide Spread ◽  
Orbital Theory ◽  
Dissociation Enthalpy

AbstractA theoretical study regarding the evaluation of the antioxidant character of three of the most wide-spread anthocyanidins (cyanidin, delphinidin and malvidin) was carried out at ab initio level. Different parameters (bond dissociation enthalpy, ionization potential, proton affinity, and electron transfer enthalpy) were computed for each OH group of the compounds in order to predict their antioxidant capacity. Several molecular descriptors based on frontier molecular orbital theory (hardness, electrophilicity, frontier charge density) were also calculated, as well as the atomic charges corresponding to the O atoms of the hydroxyl groups.

Ab initio study of atropisomers of some derivatives of 1,8-disubstituted biphenylenes and naphthalenes

2007 ◽  
Vol 807 (1-3) ◽  
pp. 125-135 ◽  
Author(s):  
Mohammad A. Bigdeli ◽  
Shahram Moradi ◽  
Firouzeh Nemati
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Derivatives Of

scholarly journals FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study

2015 ◽  
Vol 453-454 ◽  
pp. 26-34 ◽  
Author(s):  
S.M. Melikova ◽  
K.S. Rutkowski ◽  
E. Telkova ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Ab Initio Study ◽  
Derivatives Of

A Theoretical Study of the Astrochemical 13C12CS + H → 12C13CS + H Reaction

2018 ◽  
Vol 71 (4) ◽  
pp. 311
Author(s):  
Dahbia Talbi
Keyword(s):  
Ab Initio ◽  
Exchange Reaction ◽  
Carbon Isotope ◽  
Isotope Exchange ◽  
Theoretical Study ◽  
Ab Initio Study ◽  
Isotope Exchange Reaction ◽  
Interstellar Clouds

A quantitative ab initio study of the carbon isotope-exchange reaction 13C12CS + H → 12C13CS + H was performed at the RCCSD(T)/aug-cc-pVQZ//M06–2X/aug-cc-pVTZ level of theory, revealing that this reaction is barrier-less. This result validates the chemical hypothesis of Furuya et al., who suggested this reaction to be responsible for the 12C13CS/13C12CS isotopomer ratio observed to be higher than unity in cold interstellar clouds.

Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate

1998 ◽  
Vol 63 (8) ◽  
pp. 1094-1106 ◽  
Author(s):  
Juliusz G. Radziszewski ◽  
Piotr Kaszynski ◽  
Anders Friderichsen ◽  
Jens Abildgaard
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Phthalic Anhydride ◽  
Infrared Absorption ◽  
Triple Bond ◽  
Theoretical Study ◽  
Infrared Absorption Spectrum ◽  
Matrix Isolation ◽  
Reactive Intermediate ◽  
Ab Initio Study

Results of an experimental and theoretical study of cyclopenta-2,4-dienylideneketene (3), a highly unstable reactive intermediate, are reported. The ketene was prepared, under matrix isolation conditions at 4.2 or 10 K, by laser photocarbonylation of 1,2-didehydrobenzene (1) photogenerated earlier from phthalic anhydride (2). FTIR polarization measurements performed on partially photooriented samples of 3 immobilized in solid neon or argon provide infrared transition moment directions for most of the observed vibrations. Experimental results confirm that the ketene is bent, as predicted by ab initio calculations. Utilizing two isotopically modified 3, 3b and 3c, on the basis of the infrared absorption spectrum alone, we have analyzed and assigned its vibrations in a way, which leaves no doubt about the bent ketene structure. This work was motivated by a long standing confusion surrounding the assignments of the vibrations in 1,2-didehydrobenzene (1), especially of its "triple" bond stretch.

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