Results 21 to 30 of about 57,191 (159)

Substituent‐controlled aggregate luminescence: Computational unraveling of S1/S0 surface crossing

Aggregate, 2023
We computationally investigated the molecular aggregation effects on the excited state deactivation processes by considering both the direct vibrational relaxation and the S0/S1 surface crossing, that is, the minimum energy conical intersection (MECI ...
Ping‐An Yin, Qi Ou, Qian Peng, Zhigang Shuai   +3 more
doaj   +1 more source

Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1,4-pentadienes. Part I. [PDF]

Journal of the Serbian Chemical Society, 2003
The principles of linear free energy relationships were applied to the 13C substituent chemical shifts (SCS) of the carbon atoms in the unsaturated chain of 3-methylene-4-substituted-1,4-pentadienes.
IVAN O. JURANIC, ARMIN DE MEIJERE, GORDANA S. USCUMLIC, SERGEI I. KOZHUSHKOV, ZELJKO VITNIK, NATASA V. VALENTIC   +5 more
doaj   +3 more sources

The substituent effect on benzene dications

Phys. Chem. Chem. Phys., 2014
It was shown that the substituent effect in the dicationic benzene ring, which is a 4 n π-electron system, can be numerically quantified and then further interpreted.
Palusiak, Marcin, Domagala, Malgorzata, Dominikowska, Justyna, Bickelhaupt, F. Matthias   +3 more
openaire   +5 more sources

ESI-MS spectra of 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridinones [PDF]

Journal of the Serbian Chemical Society, 2009
Twelve 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridinones were investigated by tandem mass spectrometry using positive as well as negative electrospray ionization.
BRATISLAV Ž. JOVANOVIĆ, MILA D. LAUŠEVIĆ, TATJANA M. VASILJEVIĆ, ALEKSANDAR D. MARINKOVIĆ   +3 more
doaj   +3 more sources

Effect of substituent position on assembly of compounds bearing ortho/para over meta directing groups

Results in Chemistry
This research investigated the impact of substituent location on intermolecular interactions and crystal packing. A class of N-(dichlorophenyl)-2-pyrazincarboxamide derivatives were synthesized and characterized: 2,5-dichloro (2,5-diCl), 3,4-dichloro (3 ...
Vahid Amani, Fataneh Norouzi, Maryam Esmaeili, Hamid Reza Khavasi   +3 more
doaj   +1 more source

Substituent Effects on the Photophysical Properties of a Series of 8(meso)-Pyridyl-BODIPYs: A Computational Analysis of the Experimental Data

Physchem
Recently, a series of 8(meso)-pyridyl-BODIPYs (2-pyridyl, 3-pyridyl, and 4-pyridyl) and their 2,6-substituted derivatives were synthesized and their structure and photophysical properties were studied both experimentally and computationally.
Petia Bobadova-Parvanova, Dylan Goliber, Elijuah Hernandez, Daniel LaMaster, Maria da Graça H. Vicente   +4 more
doaj   +1 more source

Insight into Spodium–π Bonding Characteristics of the MX₂⋯π (M = Zn, Cd and Hg; X = Cl, Br and I) Complexes—A Theoretical Study

Molecules, 2022
The spodium–π bonding between MX2 (M = Zn, Cd, and Hg; X = Cl, Br, and I) acting as a Lewis acid, and C2H2/C2H4 acting as a Lewis base was studied by ab initio calculations. Two types of structures of cross (T) and parallel (P) forms are obtained.
Meng Gao, Qibo Zhao, Hao Yu, Min Fu, Qingzhong Li   +4 more
doaj   +1 more source

Lithium Salt of 2,5-Bis(trimethylsilyl)stannolyl Anion: Synthesis, Structure, and Nonaromatic Character

Inorganics
The aromatic character of silolyl and germolyl anions markedly depends on the substituents in the 2,5-positions; carbon-substituted derivatives are nonaromatic, whereas silyl-substituted ones tend to exhibit an aromatic character.
Kohei Kitamura, Youichi Ishii, Takuya Kuwabara   +2 more
doaj   +1 more source

CORRELATION ANALYSIS OF IR, 1 H- AND 13 C-NMR SPECTRAL DATA OF N-ALKYL AND N-CYCLOALKYL CYANOACETAMIDES [PDF]

Chemical Industry and Chemical Engineering Quarterly, 2011
Linear free energy relationships (LFER) were applied to the IR, 1H- and 13C--NMR spectral data in N-alkyl and N-cycloalkyl cyanoacetamides. N-alkyl and N-cycloalkyl cyanocetamides were synthesized from corresponding amine and ethyl cyanoacetate. A number
Aleksandar D. Marinković, Jelena Nedeljković, Dušan Ž. Mijin, Nataša Ilić, Slobodan D. Petrović   +4 more
doaj  

Synthesis, properties and color assessment of some new 5-(3- and 4-substituted phenylazo)-4,6-dimethyl-3-cyano-2-pyridones [PDF]

Journal of the Serbian Chemical Society, 2006
A series of 5-(3- and 4-substituted phenylazo)-4,6-dimethyl-3-cyano-2-pyridones were synthesized, starting from acetylacetone and arenediazonium salt, followed by condensation with cyanoacetamide using a modified literature procedure.
Mijin Dušan, Ušćumlić Gordana, Perišić-Janjić Nada, Trkulja Ivan, Radetić Maja, Jovančić Petar   +5 more
doaj   +1 more source