Dealing with Peace

Granovsky-Larsen, Simon

doi:10.3138/9781487513160

Cited by 14 publications

(11 citation statements)

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“…The environmental effects were included via the Solvation Model Density continuum model. [11] The absorption and emission spectra were calculated using the Firefly v.8.2 program package [12] by means of stateaveraged complete active space self-consistent field (SA-CASSCF) improved by second-order quasi-degenerate perturbation theory (XMCQDPT2). [13] The environmental effects were included via the dielectric polarizable continuum DPCM model.…”

Section: Methodsmentioning

confidence: 99%

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Intramolecular photo‐driven electron transfer in the series of DMABN related compounds with para‐substituted acceptors. Study of the rate constants by Marcus theory

Volchkov

Khimich

Rusalov

et al. 2019

J of Physical Organic Chem

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A series of DMABN‐related compounds with two‐band fluorescence was studied by steady‐state absorption and fluorescence spectroscopy, time‐resolved absorption spectroscopy upon excitation with a 30‐fs laser pulse, and by TDDFT and xMCQDPT2 quantum chemical methods. The efficiency of the intramolecular electron transfer was found to depend on the excitation wavelength in MeCN. The reaction is described by a two‐state scheme (LE↔CT); the Stevens‐Ban method gives underestimated values for the reaction enthalpy ΔH (SB). The spectral luminescence and kinetic parameters, rate constants, and barriers for the forward (k1, Ea) and reverse (k−1, Ed) electron transfer were calculated. The Marcus plot for k1 versus the driving force (−ΔG) and the total reorganization energy (λ) were calculated for six compounds. It was shown that without a barrier, the 1/k1 value (267 fs) is close to the mean solvation time in MeCN (260 fs), ie, the reaction rate is completely determined by the solvent. The results of conformational analysis for all studied compounds are consistent with the twisted intramolecular charge transfer model of structural relaxation.

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Section: Methodsmentioning

confidence: 99%

“…absence of forward and reverse reactions; A is the ratio of pre-exponents for the short (τ 1 ) and long (τ 2 ) lifetimes of the LE state. Previously, expressions for the rate constants for the forward and reverse reactions were found from Equations (9) to (12). [17]…”

Section: Transient Absorption Spectroscopymentioning

confidence: 99%

Intramolecular photo‐driven electron transfer in the series of DMABN related compounds with para‐substituted acceptors. Study of the rate constants by Marcus theory

Volchkov

Khimich

Rusalov

et al. 2019

J of Physical Organic Chem

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“…Calculations: All density-functional theory (DFT)-calculations were carried out by using the Firefly 8.2.0 QC package, [21] which is partially based on the GAMESS (US) [22] source code, running on Linux 2.6.18-238.el5 SMP (x86_64) on five AMD Phenom II X6 1090T processor workstations (Beowulf-cluster) with Infiniband interconnect and parallelized with MPICH 1.2.7p1. MM2 optimized structures were used as starting geometries.…”

Section: Methodsmentioning

confidence: 99%

The Interconnection of Two Positive Charges by Conjugation and Cross‐Conjugation in Bis‐Quinolinium Ethynyls

et al. 2019

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1,4‐Diethynylbenzene was used as conjugated all‐carbon and rigid spacer between the 2‐, 3‐ and 4‐positions of two 1‐methylquinolinium rings. Thus, for a systematic study, a series of dicationic salts with 2,2‐, 3,3‐, 4,4‐, 3,2‐, and 3,4‐interconnections of the two positive charges was prepared, in which all even‐numbered substitution patterns are conjugated, and all odd‐numbered substitution patterns are cross‐conjugated. As a consequence, conjugated/conjugated, cross‐conjugated/cross‐conjugated, and conjugated/cross‐conjugated dications have been prepared. The different combinations result in considerably different charge distributions of the positive charges within the π‐electron systems according to the rules of resonance which translate into different DFT‐calculated frontier orbital profiles and spectroscopic properties such as 13C NMR chemical shifts, IR and Raman absorptions, and the measured as well as calculated UV/Vis spectra.

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“…В такое активное пространство включены все p-электроны атома N и двух атомов O. Во всех расчетах в качестве основного базисного набора было взято корреляционносогласованное семейство базисов Даннинга с диффузными функциями (aug-cc-pVXZ, 2 4 X   ) [20]. Все квантово-химические расчеты были проведены в программном пакете Firefly v. 8.2.0 [21], частично основанном на исходном коде пакета GAMESS (US) [22].…”

Section: методология исследования: исследование поверхности потенциалunclassified

Interaction of Atomic Nitrogen with Electronically Excited Molecular Oxygen: a Theoretical Study

Pelevkin¹,

Kadochnikov²,

Sharipov³

2019

PhChGD

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Under conditions of violation of the thermodynamic equilibrium between the internal degrees of freedom of particles, the kinetics of the ongoing physicochemical processes can differ significantly from the equilibrium case. One of the important reactions responsible for the formation of nitrogen oxides in air is the reaction of a nitrogen atom with an oxygen molecule, which can be in the ground state as well as in the electronically excited states under the influence of a nonequilibrium electric discharge, resonant laser radiation or behind the front of a strong shock wave. Quantum chemical calculations were performed using the extended multi-configuration quasi-degenerate perturbation theory to study the reaction of the interaction of a nitrogen atom with an electronically excited molecule O2 molecule in the electronic states a 1 g and b 1 g +

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Dealing with Peace

Cited by 14 publications

References 0 publications

Intramolecular photo‐driven electron transfer in the series of DMABN related compounds with para‐substituted acceptors. Study of the rate constants by Marcus theory

Intramolecular photo‐driven electron transfer in the series of DMABN related compounds with para‐substituted acceptors. Study of the rate constants by Marcus theory

The Interconnection of Two Positive Charges by Conjugation and Cross‐Conjugation in Bis‐Quinolinium Ethynyls

Interaction of Atomic Nitrogen with Electronically Excited Molecular Oxygen: a Theoretical Study

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