Correlation of 35Cl NQR frequencies with chlorine-atom p-orbital populations and charges in organic, silicoorganic, and inorganic chlorides

1986 ◽  
Vol 22 (1) ◽  
pp. 22-27
Author(s):  
V. P. Feshin ◽  
P. A. Nikitin ◽  
M. G. Voronkov
Keyword(s):  
Chlorine Atom ◽  
35Cl Nqr ◽  
35Cl Nqr Frequencies

Anomalous HID isotope effect on 35Cl NQR frequencies in piperidinium p-chlorobenzoate

HFI/NQI 2007 ◽  
2008 ◽  
pp. 579-588
Author(s):  
Ryo Nakano ◽  
Hisashi Honda ◽  
Taiki Kimura ◽  
Eiichi Nakata ◽  
Satoshi Takamizawa ◽  
...  
Keyword(s):  
Isotope Effect ◽  
35Cl Nqr ◽  
35Cl Nqr Frequencies

Estimation of the 35Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets

2002 ◽  
Vol 57 (12) ◽  
pp. 974-976
Author(s):  
Dmitry B. Shlyapnikov ◽  
Valentin P. Feshin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Satisfactory Agreement ◽  
Basis Sets ◽  
35Cl Nqr ◽  
Organometallic Molecules ◽  
Cl Atom ◽  
Split Valence ◽  
Different Levels ◽  
35Cl Nqr Frequencies

Ab initio calculations of organic and organometallic molecules at RHF, B3LYP and MP2 levels and 6-31G(d), 6-31+G(d), 6-311G(d) and 6-311+G(d) basis sets were executed. They were used to estimate the 35Cl NQR frequencies of these molecules. A satisfactory agreement between experimental and estimated NQR frequencies was obtained for the populations of the less diffuse 3p-components of the Cl atom valence p-orbitals obtained from the RHF, B3LYP and MP2 calculations with the split valence basis sets 6-31G(d) and 6-31+G(d). An analogous conformity was not obtained using the 6-311G(d) and 6-311+G(d) basis sets.

Temperature Dependence Studies of 35Cl NQR Frequencies in Magnesium and Nickel Hexachlorotellurate(IV) Hexahydrates and Nickel Hexachloroiridate(IV) Hexahydrate

1990 ◽  
Vol 45 (3-4) ◽  
pp. 303-306
Author(s):  
A. Sasane ◽  
S. Fukumitsu ◽  
Y. Mori ◽  
D. Nakamura
Keyword(s):  
Resonance Frequency ◽  
Temperature Dependence ◽  
Resonance Line ◽  
Bond Formation ◽  
Positive Temperature Coefficient ◽  
Temperature Curve ◽  
Positive Temperature ◽  
Small Frequency ◽  
35Cl Nqr ◽  
35Cl Nqr Frequencies

Abstract The 35Cl NQR frequencies in MgTeCl6 · 6H2O, NiTeCl6 · 6H2O, and NiIrCl6 · 6H2O have been determined at various temperatures. These compounds form rhombohedral crystals with the space group R3̄ ,showing a single resonance line. The 35Cl NQR frequencies of the Te(IV) complexes exhibit an unusual positive temperature coefficient. The deuterated analogs of the Te(IV) complexes show a small frequency shift at 77 K. These results are interpreted by the presene of O-H ··· CI type weak H-bonds. The resonance frequency of the Ir(IV) complex versus temperature curve shows a minimum and a maximum. This unusual temperature dependence is mainly explained by the same type of the H-bond as existing in the Te(IV) complexes. The π-bond formation between Ir and CI atoms is also partly responsible for the unusual temperature dependence.

Silver dichloroacetate: A compound with weak Ag–Cl bonding interactions and an extraordinary range of 35Cl NQR frequencies

2008 ◽  
Vol 361 (8) ◽  
pp. 2471-2482 ◽  
Author(s):  
Gary Wulfsberg ◽  
Eleonora Kravchenko ◽  
V.G. Morgunov ◽  
Susie Miller ◽  
Oren Anderson ◽  
...  
Keyword(s):  
35Cl Nqr ◽  
35Cl Nqr Frequencies

Anomalous H/D isotope effect on 35Cl NQR frequencies in piperidinium p-chlorobenzoate

2008 ◽  
Vol 181 (1-3) ◽  
pp. 59-68 ◽  
Author(s):  
Ryo Nakano ◽  
Hisashi Honda ◽  
Taiki Kimura ◽  
Eiichi Nakata ◽  
Satoshi Takamizawa ◽  
...  
Keyword(s):  
Isotope Effect ◽  
35Cl Nqr ◽  
35Cl Nqr Frequencies

Anaerobic Semi-Continuous Culture Biodegradation of Dichlorophenols Containing an Ortho Chlorine

1987 ◽  
Vol 22 (3) ◽  
pp. 427-436 ◽  
Author(s):  
S.E. Hrudey ◽  
E. Knettig ◽  
P.M. Fedorak ◽  
S.A. Daignault
Keyword(s):  
Activated Carbon ◽  
Continuous Culture ◽  
Chlorine Atom ◽  
Degradation Process ◽  
Anaerobic Sludge ◽  
Continuous Cultures ◽  
Complete Mineralization

Abstract Rapid and preferential dechlorination of the ortho chlorine from 2,6-, 2,4- and 2,3- dichlorophenol substrates was observed in semi-continuous cultures inoculated with 50% unacclimated anaerobic sludge. The rate of further dechlorination depended on the position of the second chlorine atom. The dechlorination rates for the second chlorine ranked ortho > para > meta. Complete mineralization to methane was only observed in cultures fed 2,6-dichlorophenol. Addition of activated carbon to the anaerobic cultures showed some benefit to the degradation process.

The Synthesis of New Selenium-containing Heterocycles by the Oxidation Reaction of 2,4-Diaryltetrahydro-4H-selenochromenes

2020 ◽  
Vol 24 (15) ◽  
pp. 1663-1668
Author(s):  
Dmitriy Yurievich Direnko ◽  
Boris Ivanovich Drevko ◽  
Yaroslav Borisovich Drevko
Keyword(s):  
Nucleophilic Substitution ◽  
Chlorine Atom ◽  
Oxidation Reaction ◽  
Heterocyclic Fragment ◽  
Oxidative Aromatization

We have explored the reactions of tetrahydro-4H-selenochromenes in the presence of phosphoric pentachloride, and synthesized new condensate aroylbenzoselenophenes. During the reactions, tetrahydro-4H-selenochromenes with phosphoric pentachloride underwent oxidative aromatization and nucleophilic substitution for a chlorine atom of one of the protons in the alicyclic fragment. Also, the narrowing of the heterocyclic fragment occurred as in synthesized selenium-containing compounds earlier transformed into the corresponding condensate aroylbenzoselenophenes.

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