Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

2014 ◽  
Vol 140 (10) ◽  
pp. 104105 ◽  
Author(s):  
Adam Kubas ◽  
Felix Hoffmann ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Charge ◽  
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.

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.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

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.

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