[HTML][HTML] Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third …

VL Orr, Y Ichikawa, AR Patel, SM Kougias… - The Journal of …, 2021 - pubs.aip.org
The rotational spectrum of thiophene (cC 4 H 4 S) has been collected between 8 and 360
GHz. Samples of varying deuterium-enrichment were synthesized to yield all possible …

Experimental and theoretical investigation of tris-(8-hydroxy-quinolinate) aluminum (Alq3) photo degradation

FP Rosselli, WG Quirino, C Legnani, VL Calil… - Organic …, 2009 - Elsevier
We investigate the stability of tris-(8-hydroxyquinolinato) aluminum (Alq3) under UV photo
degradation using a combination of experimental and theoretical techniques. Alq3 thin films …

N-bromosuccinimide (NBS)-promoted, three-component synthesis of α,β-unsaturated isoxazol-5(4H)-ones, and spectroscopic investigation and computational study of 3-methyl …

H Kiyani, A Kanaani, D Ajloo, F Ghorbani… - Research on Chemical …, 2015 - Springer
A three-component, NBS-promoted synthesis of α, β-unsaturated isoxazol-5 (4 H)-ones by
reaction of aromatic aryl or hetero-aryl aldehydes, hydroxylamine hydrochloride, and 1, 3 …

Synthesis, analysis of spectroscopic and nonlinear optical properties of the novel compound:(S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine

M Karabacak, C Karaca, A Atac, M Eskici… - … Acta Part A: Molecular …, 2012 - Elsevier
In this study, a novel compound (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine
(abbreviated as BPTPA) was synthesized and structurally characterized by FT-IR, NMR and …

[PDF][PDF] Molecular structure, vibrational spectral investigations (FT-IR and FT-Raman), NLO, NBO, HOMO-LUMO, MEP analysis of (E)-2-(3-pentyl-2, 6-diphenylpiperidin …

S Sambandam, B Sarangapani… - … Res. Appl. Chem., 2021 - researchgate.net
The molecular spectroscopic investigations of (E)-2-(3-pentyl-2, 6-diphenylpiperidin-4-
ylidene)-N-phenylhydrazine carbothioamide (3-PDPPPHC) are studied. The FT-IR and FT …

Spectroscopic characterization and in vitro studies of biological activity of bradykinin derivatives

E Proniewicz, G Burnat, H Domin, E Iłowska… - Scientific Reports, 2022 - nature.com
Eleven multiple analogs of bradykinin—a peptide that is a natural ligand of B1 and B2
receptors but does not bind or activate the B1 receptor unless Arg9 is removed from the …

Raman scattering and DFT calculations used for analyzing the structural features of DMSO in water and methanol

S Singh, SK Srivastava, DK Singh - RSC advances, 2013 - pubs.rsc.org
We report the concentration dependent Raman spectra of neat dimethyl sulfoxide [(CH3)
2SO, DMSO] and its binary mixtures with water (W)/methanol (M) in both ν (SO) and ν (C–H) …

Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy) phthalonitrile: a combined …

A Coruh, F Yilmaz, B Sengez, M Kurt, M Cinar… - Structural Chemistry, 2011 - Springer
This work presents the synthesis and characterization of a novel compound, 4-(thiophene-3-
ylmethoxy) phthalonitrile (TMP). The spectroscopic properties of the compound were …

Is there a simple way to reliable simulations of infrared spectra of organic compounds?

SA Katsyuba, EE Zvereva… - The Journal of Physical …, 2013 - ACS Publications
To assess the ability of the quantum-chemical computations to reproduce the experimental
relative intensities in the infrared (IR) spectra of both the gas-and condensed-phase …

Structure-based theory of fluctuation-induced energy transfer in a molecular dyad

T Renger, M Dankl, A Klinger… - The Journal of …, 2018 - ACS Publications
We present a microscopic theory for the description of fluctuation-induced excitation energy
transfer in chromophore dimers to explain experimental data on a perylene biscarboximide …