Gas phase basicities of polyfunctional molecules. Part 6: Cyanides and isocyanides

2017 ◽  
Vol 37 (4) ◽  
pp. 533-564 ◽  
Author(s):  
Guy Bouchoux
Keyword(s):  
Gas Phase ◽  
Gas Phase Basicities

Gas Phase Basicities of Styrenes toward Trimethylsilyl Cation. Structure and Stability of Me3Si-Styrene+Complexes

1992 ◽  
Vol 21 (12) ◽  
pp. 2439-2442 ◽  
Author(s):  
Masaaki Mishima ◽  
Chul Hyun Kang ◽  
Mizue Fujio ◽  
Yuho Tsuno
Keyword(s):  
Gas Phase ◽  
Structure And Stability ◽  
Trimethylsilyl Cation ◽  
Gas Phase Basicities

Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

2019 ◽  
Vol 31 (1) ◽  
pp. 411-421
Author(s):  
Masoumeh Ghahremani ◽  
Hamed Bahrami ◽  
Hamed Douroudgari ◽  
Morteza Vahedpour
Keyword(s):  
Theoretical Prediction ◽  
Gas Phase ◽  
Electron Affinities ◽  
Ionization Energies ◽  
Gas Phase Basicities

Gas-phase basicities of amides and imidates. Estimation of protomeric equilibrium constants by the basicity method in the gas phase

1979 ◽  
Vol 101 (6) ◽  
pp. 1361-1368 ◽  
Author(s):  
Donald H. Aue ◽  
L. D. Betowski ◽  
William R. Davidson ◽  
Michael T. Bowers ◽  
Peter Beak ◽  
...  
Keyword(s):  
Gas Phase ◽  
Equilibrium Constants ◽  
Gas Phase Basicities

Gas-phase basicities of polyamines

1998 ◽  
Vol 9 (10) ◽  
pp. 1043-1048 ◽  
Author(s):  
Michelle L. Reyzer ◽  
Jennifer S. Brodbelt
Keyword(s):  
Gas Phase ◽  
Gas Phase Basicities

scholarly journals An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3323 ◽  
Author(s):  
Sahar Nikoo ◽  
Paul Meister ◽  
John Hayward ◽  
James Gauld
Keyword(s):  
Inorganic Chemistry ◽  
Bond Length ◽  
Gas Phase ◽  
Electron Correlation ◽  
Negative Charge ◽  
Basis Set ◽  
Proton Affinities ◽  
Selenium Compounds ◽  
Gas Phase Basicities

The heavier chalcogens sulfur and selenium are important in organic and inorganic chemistry, and the role of such chalcogens in biological systems has recently gained more attention. Sulfur and, to a lesser extent selenium, are involved in diverse reactions from redox signaling to antioxidant activity and are considered essential nutrients. We investigated the ability of the DFT functionals (B3LYP, B3PW91, ωB97XD, M06-2X, and M08-HX) relative to electron correlation methods MP2 and QCISD to produce reliable and accurate structures as well as thermochemical data for sulfur/selenium-containing systems. Bond lengths, proton affinities (PA), gas phase basicities (GPB), chalcogen–chalcogen bond dissociation enthalpies (BDE), and the hydrogen affinities (HA) of thiyl/selenyl radicals were evaluated for a range of small polysulfur/selenium compounds and cysteine per/polysulfide. The S–S bond length was found to be the most sensitive to basis set choice, while the geometry of selenium-containing compounds was less sensitive to basis set. In mixed chalcogens species of sulfur and selenium, the location of the sulfur atom affects the S–Se bond length as it can hold more negative charge. PA, GPB, BDE, and HA of selenium systems were all lower, indicating more acidity and more stability of radicals. Extending the sulfur chain in cysteine results in a decrease of BDE and HA, but these plateau at a certain point (199 kJ mol−1 and 295 kJ mol−1), and PA and GPB are also decreased relative to the thiol, indicating that the polysulfur species exist as thiolates in a biological system. In general, it was found that ωB97XD/6-311G(2d,p) gave the most reasonable structures and thermochemistry relative to benchmark calculations. However, nuances in performance are observed and discussed.

ChemInform Abstract: GAS-PHASE BASICITIES OF SUBSTITUTED STYRENES. COMPARISON OF GAS-PHASE AND SOLUTION REACTIVITIES

1984 ◽  
Vol 15 (34) ◽  
Author(s):  
A. G. HARRISON ◽  
R. HOURIET ◽  
T. T. TIDWELL
Keyword(s):  
Gas Phase ◽  
Gas Phase Basicities

ChemInform Abstract: SOLUTION AND GAS-PHASE BASICITIES OF PYRIDINES WITH BULKY α-SUBSTITUENTS

1983 ◽  
Vol 14 (15) ◽  
Author(s):  
A. R. KATRITZKY ◽  
D. E. LEAHY ◽  
A. MAQUESTIAU ◽  
R. FLAMMANG
Keyword(s):  
Gas Phase ◽  
Gas Phase Basicities
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