A comparative study of chromone and 4-oxopyrimidine derivatives possessing antiallergic activity by methods of molecular mechanics and molecular orbitals

1996 ◽  
Vol 30 (4) ◽  
pp. 241-244
Author(s):  
E. T. Oganesyan ◽  
A. V. Pogrebnyak ◽  
L. S. Sarkisov ◽  
A. V. Ivchenko ◽  
I. P. Kodonidi ◽  
...  
Keyword(s):  
Comparative Study ◽  
Molecular Mechanics ◽  
Molecular Orbitals ◽  
Antiallergic Activity

A comparative study of the electrochemical and the spectroscopic behaviour of trisbipyrazyl ruthenium [Ru(bpz)32+]

2017 ◽  
Vol 41 (2) ◽  
pp. 802-807
Author(s):  
Jaime González Velasco
Keyword(s):  
Charge Transfer ◽  
Comparative Study ◽  
Molecular Orbitals ◽  
Electrochemical Measurements ◽  
Transfer Reactions ◽  
Spectroscopic Behaviour ◽  
Charge Transfer Reactions

Identification of the molecular orbitals in Ru(bpz)32+ involved in charge transfer reactions by means of spectroscopic and electrochemical measurements.

Article

1998 ◽  
Vol 76 (11) ◽  
pp. 1766-1778
Author(s):  
Chi Ming Yam ◽  
Adam Dickie ◽  
Aramice Malkhasian ◽  
Ashok K Kakkar ◽  
M A Whitehead
Keyword(s):  
Thin Films ◽  
Molecular Mechanics ◽  
Photoelectron Spectroscopy ◽  
Self Assembly ◽  
Molecular Orbitals ◽  
Base Hydrolysis ◽  
Crystal Silicon ◽  
Topochemical Polymerization ◽  
Modeling Studies ◽  
Rigid Rod

The hydrolysis of surface-bound basic tin-amide moieties with acidic protons of alkynyl chromophores leads to molecular self-assembly of a variety of rigid-rod alkynes on inorganic oxide surfaces such as glass, quartz, and single crystal silicon. Characterization of these newly developed thin films was achieved by contact-angle goniometry, FTIR-ATR, ellipsometry, and X-ray photoelectron spectroscopy, which indicate that these thin films are densely packed. Comparative molecular mechanics modeling studies on unbound and chemisorbed -Sn-Ctriple bondC-H monomer, dimer, trimer, and a 12 × 12 (144 molecule) model substrate, suggest that surface anchoring of Sn-alkynyl units is essential for highly ordered thin-film structures that can effect topochemical polymerization. Preliminary MO calculations on a 4 × 4 model show conjugated molecular orbitals through the system.Key words: molecular self-assembly, rigid-rod alkynes, acid-base hydrolysis, tin-alkynyl thin films, molecular mechanics modeling studies, topochemical polymerization, molecular orbitals.

scholarly journals A comparative study of two molecular mechanics models based on harmonic potentials

2013 ◽  
Vol 113 (6) ◽  
pp. 063509 ◽  
Author(s):  
Junhua Zhao ◽  
Lifeng Wang ◽  
Jin-Wu Jiang ◽  
Zhengzhong Wang ◽  
Wanlin Guo ◽  
...  
Keyword(s):  
Comparative Study ◽  
Molecular Mechanics

Location of Cholesterol in DMPC Membranes. A Comparative Study by Neutron Diffraction and Molecular Mechanics Simulation†

Langmuir ◽  
2001 ◽  
Vol 17 (6) ◽  
pp. 2019-2030 ◽  
Author(s):  
Alain Léonard ◽  
Céline Escrive ◽  
Michel Laguerre ◽  
Eva Pebay-Peyroula ◽  
Willfrid Néri ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Comparative Study ◽  
Molecular Mechanics
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