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Ab initio study of the SN1Ar and SN2Ar reactions of benzenediazonium ion with water. On the conception of "unimolecular dediazoniation" in solvolysis reactions.
  • Z. Wu, R. Glaser
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 6 August 2004
TLDR
The ab initio results presented here suggest that the solvent effect on the direct SN2Ar dediazoniation is approximately 12 kcal/mol, and computation of solvent effects with the isodensity polarized continuum model (IPCM) support this conclusion. Expand
Nitrosative guanine deamination: ab initio study of deglycation of N-protonated 5-cyanoimino-4-oxomethylene-4,5-dihydroimidazoles.
TLDR
Low barriers determined for the MOM transfer show that the deglycation could occur at room temperature but that the process cannot compete with water addition, and the electron density distributions of tautomers 1, 10, and 11 were analyzed. Expand
A higher level ab initio quantum-mechanical study of the quadrupole moment tensor components of carbon dioxide
Abstract The quadrupolarity of carbon dioxide has been studied with higher level ab initio methods. Carbon dioxide exhibits {− + −} quadrupolarity in all directions and an explanation is provided ofExpand
Stereochemistry and Stereoelectronics of Azines. 13. Conformational Effects on the Quadrupolarity of Azines. An Ab Initio Quantum-Mechanical Study of a Lateral Synthon
Abstract The quadrupole moment of formaldazine, H2C=N-N=CH2, has been studied for the trans structure (Ð(C-N-N-C) = τ = 180≡) and a series of gauche structures (τ > 120≡). Restricted Hartree-FockExpand
Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies on Dipole Polarizabilities and Dipole Polarizability Anisotropies
The atomic polarizabilities of carbon dioxide and carbodiimide, HNdCdNH, have been studied with ab initio theoretical methods. Structures were optimized and properties were determined using RHF, MP2,Expand
Theoretical Study of the Quadrupolarity of Carbodiimide
The quadrupolarity of carbodiimide, HNCNH, has been studied in comparison to carbon dioxide. Both heterocumulenes exhibit {− + −} quadrupolarity in all directions. Concepts are formulated to developExpand
Dipole Parallel-Alignment in the Crystal Structure of a Polar Biphenyl: 4'-Acetyl-4-Methoxybiphenyl (AMB).
TLDR
The analysis provides conceptual insights to guide the rational design of polar materials and several resulting hypotheses are stated explicitly and can be tested. Expand
ADDITIVITY SCHEMES IN CONFORMATIONAL ANALYSIS: CONCEPT AND DEMONSTRATION
Additivity schemes are of fundamental importance in molecular modeling. It is the goal of an additivity scheme to predict the value of parameter for a complex system based on the knowledge of theExpand
Classical geopolitics, realism and the balance of power theory
  • Z. Wu
  • Sociology
  • 19 September 2018
ABSTRACT Since the end of World War II, classical geopolitics as a particular form of realism has been disengaged from the development of mainstream realist theories. This disengagement has not onlyExpand