High-level ab initio calculations for the four low-lying families of minima of(H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks

2005 ◽  
Vol 122 (13) ◽  
pp. 134304 ◽  
Author(s):  
George S. Fanourgakis ◽  
Edoardo Aprà ◽  
Wibe A. de Jong ◽  
Sotiris S. Xantheas
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bonding Networks ◽  
Spectroscopic Signatures ◽  
High Level

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

N-Heterocyclic Carbenes and Parent Cations: Acidity, Nucleophilicity, Stability, and Hydrogen Bonding-Electrochemical Study and Ab Initio Calculations

2016 ◽  
Vol 3 (7) ◽  
pp. 1133-1141 ◽  
Author(s):  
Marta Feroci ◽  
Isabella Chiarotto ◽  
Francesca D'Anna ◽  
Fabrizio Gala ◽  
Renato Noto ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heterocyclic Carbenes ◽  
Electrochemical Study

scholarly journals Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements

ChemistryOpen ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 161-168 ◽  
Author(s):  
Enzo Cadoni ◽  
Giulio Ferino ◽  
Patrizia Pitzanti ◽  
Francesco Secci ◽  
Claudia Fattuoni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level

Regular polyhedral molecules. P20 and its inclusion compounds

1998 ◽  
Vol 76 (9) ◽  
pp. 1274-1279 ◽  
Author(s):  
Lubomír Rulísek ◽  
Zdenek Havlas ◽  
Stanislav Hermánek ◽  
Jaromír Plesek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Inclusion Compounds ◽  
Vibrational Analysis ◽  
Kinetic Stability ◽  
Stabilizing Agents ◽  
Geometrical Properties ◽  
Regular Dodecahedron ◽  
Phosphorus Clusters ◽  
High Level

Based upon the geometrical properties of regular polyhedrons, the possibility of the existence of certain polyhedral molecules composed of only one element is investigated. A very promising candidate - the regular dodecahedron - is selected as the convenient polyhedral structural pattern and phosphorus as the appropriate element. A series of high-level ab initio calculations is performed on the dodecahedral P20 molecule, including predictions of its thermodynamic and kinetic stability, natural bond orbital analysis, vibrational analysis, and inclusion of some elements into the molecular skeleton. Due to the potential stabilizing agents that may eventually form stable inclusion compounds and the estimated high kinetic stability, the question of the possible existence of P20 is answered in the positive.Key words: ab initio calculations, inclusion compounds, P20, phosphorus clusters, polyhedra.

scholarly journals Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue

2016 ◽  
Vol 18 (30) ◽  
pp. 20189-20198 ◽  
Author(s):  
Quynh L. Nguyen ◽  
Vincent A. Spata ◽  
Spiridoula Matsika
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Photophysical Properties ◽  
Fluorescence Properties ◽  
Water Molecules ◽  
Pi Stacking ◽  
High Level

The fluorescence properties of pyrrolocytosine, a cytosine analogue, are investigated using high level ab initio methods, and they are found to be affected by hydrogen bonding to water molecules, as well as by pi-stacking with guanine.

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