A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

2019 ◽  
Vol 4 (23) ◽  
pp. 6870-6878 ◽  
Author(s):  
Nesimi Uludağ ◽  
Goncagül Serdaroğlu
Keyword(s):  
Linear Optic ◽  
Non Linear ◽  
Donor Acceptor ◽  
Ft Ir

ChemInform Abstract: Quadratic Non-Linear Optical Properties of Some Donor-Acceptor Substituted Thiophenes (I)-(VI).

ChemInform ◽  
2010 ◽  
Vol 26 (25) ◽  
pp. no-no
Author(s):  
M. G. HUTCHINGS ◽  
I. FERGUSON ◽  
D. J. MCGEEIN ◽  
J. O. MORLEY ◽  
J. ZYSS ◽  
...  
Keyword(s):  
Optical Properties ◽  
Non Linear ◽  
Donor Acceptor ◽  
Linear Optical Properties ◽  
Linear Optical

Synthesis, spectroscopic (FT–IR and UV–Vis), crystallographic and theoretical studies, and a molecular docking simulation of an imatinib-like template

2019 ◽  
Vol 75 (12) ◽  
pp. 1681-1689
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Kevin Arango-Daraviña ◽  
Esteban Garcia ◽  
Juan-C. Tenorio ◽  
Javier Ellena
Keyword(s):  
Crystal Growth ◽  
Hydrogen Bonds ◽  
Docking Simulation ◽  
Myelogenous Leukemia ◽  
Amino Group ◽  
Protein Residues ◽  
Function Analyzer ◽  
Stretching Vibration ◽  
Donor Acceptor ◽  
Ft Ir

The aim of the present study was to report the crystal structure and spectroscopic, electronic, supramolecular and electrostatic properties of a new polymorph of 4-(pyridin-2-yl)pyrimidin-2-amine (C9H8N4). The compound was synthesized under microwave irradiation. The single-crystal X-ray structure analysis revealed an angle of 13.36 (8)° between the planes of the rings, as well as molecules linked by Nsp 2—H...N hydrogen bonds forming dimers along the crystal. The material was analyzed by FT–IR vibrational spectroscopy, while a computational approach was used to elucidate the vibrational frequency couplings. The existence of Nsp 2—H...N hydrogen bonds in the crystal was confirmed spectroscopically by the IR peaks from the N—H stretching vibration shifting to lower wavenumbers in the solid state relative to those in the gas phase. The supramolecular studies confirmed the formation of centrosymmetric R 2 2(8) rings, which correspond to the formation of dimers that stack parallel to the b direction. Other weak C—H...π interactions, essential for crystal growth, were found. The UV–Vis spectroscopic analysis showed a donor–acceptor process, where the amino group acts as a donor and the pyridine and pyrimidine rings act as acceptors. The reactive sites of the molecule were identified and their quantitative values were defined using the electrostatic potential model proposed in the multifunctional wave function analyzer multiwfn. The calculated interaction energies between pairs of molecules were used to visualize the electrostatic terms as the leading factors against the dispersion factors in the crystal-growth process. The docking results showed that the amino group of the pyrimidine moiety was simultaneously anchored by hydrogen-bonding interactions with the Asp427 and His407 protein residues. This compound could be key for the realization of a series of syntheses of molecules that could be used as possible inhibitors of chronic myelogenous leukemia.

Hydrothermal Synthesis and Characterization of non-Linear Optic Potassium Pentaborate(KB5)

2011 ◽  
Author(s):  
Gulsah Celik ◽  
Figen Kurtulus ◽  
Muhammed Hasan Aslan ◽  
Ahmet Yayuz Oral ◽  
Mehmet Özer ◽  
...  
Keyword(s):  
Hydrothermal Synthesis ◽  
Synthesis And Characterization ◽  
Linear Optic ◽  
Non Linear

Subphthalocyanines: synthesis, self-organization, properties and applications

2009 ◽  
Vol 13 (04n05) ◽  
pp. 446-454 ◽  
Author(s):  
Anaïs Medina ◽  
Christian G. Claessens
Keyword(s):  
Photodynamic Therapy ◽  
Short Review ◽  
Self Organization ◽  
Great Promise ◽  
Linear Optics ◽  
Anion Sensing ◽  
Non Linear Optics ◽  
Contemporary Research ◽  
Non Linear ◽  
Donor Acceptor

Subphthalocyanines, lower homologs of phthalocyanines, show great promise for applications in many fields of contemporary research such as non-linear optics, donor-acceptor systems for photovoltaics, photodynamic therapy and anion sensing. This short review gives a brief overview of the latest developments in the chemistry, characterization, self-organization, properties and applications of this fascinating molecule.

scholarly journals Synthesis of n-(4-hexylbenzoyl) dithieno[3,2-b:2’,3’-d]pyrrole as a new building block toward application in donor – acceptor conjugated polymers

2019 ◽  
Vol 15 (3) ◽  
pp. 58
Author(s):  
Phan Tan Ngoc Tan ◽  
Nguyen Huu Tam ◽  
Nguyen Tran Ha
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Fourier Transform ◽  
Magnetic Resonance ◽  
Conjugated Polymers ◽  
13C Nmr ◽  
Main Product ◽  
Donor Acceptor ◽  
Ft Ir ◽  
Type C ◽  
Direct Arylation Polycondensation

A new derivative of bridged bithiophene based N-(4-hexylbenzoyl) dithieno[3,2-b:2’,3’-d]pyrrole (HBDP) has been successfully synthesized from 3,3’-dibromo-2,2’-bithiophene and 4-hexylbenzamide via Ullmann-type C-N coupling amidation using 20 mol% CuI and 40 mol% DMEDA in 24 hours. A conversion of the HBDP monomer has obtained around of 35%. The structure of main product HBDP was characterized via the nuclear magnetic resonance (1H NMR and 13C NMR) and fourier transform infrared (FT-IR). The HBDP monomers will be used as potential moieties for direct arylation polycondensation to synthesize the donor-acceptor conjugated polymers.

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