Results 61 to 70 of about 6,682,702 (328)

Synthesis, Structure and Hirshfeld Surface Analysis of Phosphine–Imidazolium Salt [PDF]

Molbank, 2020
In the field of homogeneous catalysis, particularly in anti-Markovnikov hydration, sterically demanding phosphine ligand has found to be very effective. Here we report the crystal structure of a phosphine-imidazolium salt which crystallized in monoclinic space group P21/c with a = 16.6623(13) (Å), b = 10.6686(8) (Å) and c = 12.8916(11) with = 110.232(2)
Alexey Smarun, Violeta Jevtovic, Rakesh Ganguly   +2 more
openaire   +3 more sources

Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent molecule. The molecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the dichlorophenyl ...
Fouad El Kali, Sevgi Kansiz, Said Daoui, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Paramagnetic adsorbates on graphene: a charge transfer analysis

, 2008
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O., Partoens, B., Peeters, F. M.   +2 more
core   +1 more source

PyCDFT: A Python package for constrained density functional theory

, 2020
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field ...
Cheng, Man-Hin, Galli, Giulia, Govoni, Marco, Kim, Siyoung, Ma, He, Wang, Wennie   +5 more
core   +1 more source

Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations

Journal of Molecular Modeling
Context Ammonium Tutton salts have been widely studied in recent years due to their thermostructural properties, which make them promising compounds for application in thermochemical energy storage devices.
J. G. de Oliveira Neto, J. R. Viana, K. R. Abreu, L. F. da Silva, Mateus R. Lage, Stanislav R. Stoyanov, F. F. de Sousa, Rossano Lang, A. dos Santos   +8 more
semanticscholar   +1 more source

DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline

Polycyclic aromatic compounds (Print), 2023
Utilizing NMR (1H-NMR and 13C-NMR), FT-IR, UV-Visible, and quantum chemical approaches by using the DFT technique, experiments on 2-phenylthioanline were carried out.
Seraj Ahmad, Manoj Kumar, Km. Garima, Akram Ali, Himanshu Arora, S. Muthu, S. Javed   +6 more
semanticscholar   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Synthesis, Characterizations, Hirshfeld Surface Analysis, DFT, and NLO Study of a Schiff Base Derived from Trifluoromethyl Amine

ACS Omega
We synthesized an imine-based (Schiff base) crystalline organic chromophore, i.e., (E)-2-ethoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol (ETPMP), and explored its nonlinear optical (NLO) properties.
M. Tahir, Muhammad Ashfaq, K. Munawar, Ahsan Ullah Khan, Muhammad Adnan Asghar, T. Ahamad, S. Ojha   +6 more
semanticscholar   +1 more source

Rationalising molecular crystal structures using Hirshfeld surfaces [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper ...
openaire   +2 more sources

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-1,1′-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C30H20Cl2O2Se, the C—Se—C angle is 99.0 (2)°, with the dihedral angle between the planes of the attached benzene rings being 79.1 (3)°. The average endocyclic angles (Se—C—C) facing the Se atom are 122.1 (5) and 122.2 (5)°.
Hazem Bouraoui, Youcef Mechehoud, Souheyla Chetioui, Rachid Touzani, Meriem Medjani, Ahmed Benmilat, Ali Boudjada   +6 more
doaj   +1 more source