Rotational isomerism in trans-1,2-diarylethylenes

Mazzucato, U.; Momicchioli, Fabio

doi:10.1021/cr00008a002

Cited by 214 publications

(139 citation statements)

References 48 publications

(112 reference statements)

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“…The emission spectrum, showing a Stokes shift of 3420 cm -1 , does not depend on the excitation wavelength ( exc ) while the excitation spectrum shows a non-negligible change in the relative intensities of the two side peaks that does not exclude a small effect of conformational equilibria. 25,26 Theoretical calculations were then carried out on the formation enthalpy to evaluate the presence of conformational equilibria in our solutions (Scheme 2). The main maximum is underlined; sh means shoulder.…”

Section: -Styryloxazole (5-stox)mentioning

confidence: 99%

Photoisomerization and Photocyclization of 5-Styryloxazole

Šagud¹,

Šindler‐Kulyk²,

Spalletti³

et al. 2014

Croat. Chem. Acta

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Abstract. This paper describes the competition of the relaxation processes (fluorescence, isomerization and cyclization) of 5-styryloxazole in the first excited singlet state. The study is carried out under mild conditions and in the first stage of irradiation to compare the photobehaviour with that reported in a previous work on preparative scale. The quantum yields of the radiative and reactive deactivation are compared with those of the analogous compounds containing pentatomic heteroaryl groups.

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Section: -Styryloxazole (5-stox)mentioning

confidence: 99%

Photoisomerization and Photocyclization of 5-Styryloxazole

Šagud¹,

Šindler‐Kulyk²,

Spalletti³

et al. 2014

Croat. Chem. Acta

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“…[40][41][42] Denisov et al showed that the enol form prevails in solution. 43 Since compound 1 (Scheme 1) is a trance-2-styrylquinoline-like, therefore different conformational geometries (tautomers and rotamers) of the drug should exist in solution.…”

Section: O-nqccs Of Some Conformations Of Quinoline Halfmentioning

confidence: 99%

“…43 Since compound 1 (Scheme 1) is a trance-2-styrylquinoline-like, therefore different conformational geometries (tautomers and rotamers) of the drug should exist in solution. [40][41][42] It has been shown that compound 1 is present in the solution as a mixture of two stable rotamers with different photophysical and photochemical properties (Scheme 1, R1 and R2).…”

Section: O-nqccs Of Some Conformations Of Quinoline Halfmentioning

confidence: 99%

Investigation of the Binding Affinity between Styrylquinoline Inhibitors and HIV Integrase Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical ab initio Study)

Rafiee¹,

Partoee²

2011

Bulletin of the Korean Chemical Society

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In this work, the calculated nuclear quadrupole coupling constants of 17 O in some styrylquinoline conformers were presented. The calculations were carried out to find the relationships between the charge distribution of styrylquinolines and their pharmaceutical behavior and to explore the differences among the electronic structures of some conformers of these potent HIV IN inhibitors. Furthermore, the HIV IN inhibitory of R1 and R2 rotamers was compared. On the basis of our results: -Charge density on oxygen atoms of carboxyl moiety has a dominant role in the drug activity. -The a conformer in which a divalent hydrogen atom is a link, has more capability in antiviral drug treatment. -The R1 conformer, as a Mg +2 chelating agent, is better than R2 conformer and thus it is more inhibitor of HIV IN.

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“…As proven by a large number of applications in the field of photochemistry (17), this method is especially convenient for dealing with problems of conformations of conjugated molecules in their ground states as well as in their excited states. The CI treatment itself is performed using the CIPSI (Configuration Interaction by Perturbative Selected Iterations) procedure, which is a multireference second-order perturbation method involving a variational subspace S constructed in an iterative way (18); the selection threshold of the configurations included in subspace S according to their first-order contributions in the total wave functions of the different states is about q .= 0.08.…”

Section: Computational Techniquesmentioning

confidence: 99%

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

Parisel¹,

Berthier²,

Migirdicyan³

1995

Can. J. Chem.

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Quantum mechanical calculations using ab initio and semi-empirical methods have been camed out for elucidating the electronic structure and geometry of 2-naphthylphenylcarbene conformers. The Zlcis conformer has the lowest ground state triplet energy, the lowest triplet-triplet (To-TI) transition energy, as well as the largest zero-field splitting parameter D. A clear-cut relationship between the D value and the geometry is pointed out.Key words: carbenes, conformational isomerism, triplet-triplet transitions, CS-INDOJCI calculations, ZFS D parameters.Resume : Dans le but dlCtudier la structure Clectronique et la gComCtrie du 2-naphtylphCnyle carbbne, des calculs de chimie quantique (ab initio et semi-empiriques) ont Ct C rCalisCs sur diffkrents conformbres de ce carbttne. Le calcul montre que c'est le conformkre Z k i s qui prksente 1'Cnergie minimale dans son Ctat triplet fondamental, 1'Cnergie de transition triplet-triplet (To-T,) la plus faible ainsi que la valeur la plus ClevCe du paramtttre D de sCparation des sous-niveaux triplets en champ nul. Une relation simple reliant D et la gComCtrie est mise en Cvidence.

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Rotational isomerism in trans-1,2-diarylethylenes

Cited by 214 publications

References 48 publications

Photoisomerization and Photocyclization of 5-Styryloxazole

Photoisomerization and Photocyclization of 5-Styryloxazole

Investigation of the Binding Affinity between Styrylquinoline Inhibitors and HIV Integrase Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical ab initio Study)

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

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