Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities.

P Macchi, A Sironi - Coordination chemistry reviews, 2003 - Elsevier
In the last few years, the quantum theory of atoms in molecules has become the paradigm
for interpreting theoretical and experimental electron density distributions. Within this …

Interplay between non-covalent interactions in complexes and crystals with halogen bonds

EV Bartashevich, VG Tsirelson - Russian Chemical Reviews, 2014 - iopscience.iop.org
Studies on the structure and properties of complexes and crystals with halogen bonding
accompanied by different secondary non-covalent interactions are summarized. The signs of …

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Schiff bases from chlorine substituted anilines and salicylaldehyde: Synthesis, characterization, fluorescence, thermal features, biological studies and electronic …

KJ Rajimon, N Elangovan, AA Khairbek… - Journal of Molecular …, 2023 - Elsevier
Schiff bases have been developed as potent biological agents due to their advanced
physical, chemical and biomedical characteristics. Herein, 2 and 4 chloro anilines …

Multiwfn: A multifunctional wavefunction analyzer

T Lu, F Chen - Journal of computational chemistry, 2012 - Wiley Online Library
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …

Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di (p-methyl benzyl)(dibromo)(1, 10 …

KP Manoj, N Elangovan, S Chandrasekar - Inorganic Chemistry …, 2022 - Elsevier
The di (p-methyl benzyl)(dibromo)(1, 10-phenanthroline) tin (IV) complex (M2) was
synthesized and experimentally proved by FT-IR, FT-Raman, 1 HNMR, 13 CNMR, 119 …

[图书][B] The quantum theory of atoms in molecules: from solid state to DNA and drug design

A Becke - 2007 - books.google.com
This book distills the knowledge gained from research into atoms in molecules over the last
10 years into a unique, handy reference. Throughout, the authors address a wide audience …

Chemical bonding in crystals: new directions

C Gatti - Zeitschrift für Kristallographie-Crystalline Materials, 2005 - degruyter.com
Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …

Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino) …

R Muthukumar, M Karnan, N Elangovan… - Journal of the Indian …, 2022 - Elsevier
A new Schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide (M2) was
synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by …

Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl) methylene) amino) benzenesulfonamide from 5 …

J Geethapriya, A Shanthidevi, M Arivazhagan… - Journal of the Indian …, 2022 - Elsevier
Abstract Schiff base (E)-4-(((5-methylfuran-2-yl) methylene) amino) benzene sulfonamide
(5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and …