Results 1 to 10 of about 71,035 (324)

Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water [PDF]

ChemPhysChem, 2006
We report here DFT-based ab initio Molecular Dynamics results of water confined in a large pore LTA hydrophobic zeolite. We have studied the molecular dipole of confined water molecules, hydrogen bonding properties, and we have computed the system infrared spectrum.
Coudert, François-Xavier, Vuilleumier, Rodolphe, Boutin, Anne   +2 more
openaire   +6 more sources

The Dipole Moment Derivative of the Hydrogen Bond in Ice [PDF]

Canadian Journal of Chemistry, 1972
The dipole moment derivative of the hydrogen bond in ice has been calculated assuming that the molecules can be represented as non-overlapping polarizable charge distributions characterized by dipole and quadrupole moments. The value is 0.1 electron charges which is about one third of the experimental value obtained from the far-infrared spectrum. The
E. Whalley
openaire   +3 more sources

Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory [PDF]

Scientific Reports
This work used the 6-311++G(d, p) basis set in the DFT/B3LYP and DFT/CAM-B3LYP technique to build the molecular structures of the nicotine and caffeine molecules.
Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, Kameshwar Sahani, Binay Kumar Pandey, Digvijay Pandey, Mesfin Esayas Lelisho   +6 more
doaj   +2 more sources

Quantifying hydrogen bonding using electrically tunable nanoconfined water [PDF]

Nature Communications
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between electropositive ...
Ziwei Wang, Anupam Bhattacharya, Mehmet Yagmurcukardes, Vasyl Kravets, Pablo Díaz-Núñez, Ciaran Mullan, Ivan Timokhin, Takashi Taniguchi, Kenji Watanabe, Alexander N. Grigorenko, Francois Peeters, Kostya S. Novoselov, Qian Yang, Artem Mishchenko   +13 more
doaj   +2 more sources

Comparative Computational Study of Frequency Shifts and Infrared Intensity Changes in Model Binary Complexes with Red- and Blue-Shifting Hydrogen Bonds [PDF]

Molecules
A computational study of X-H···Y binary hydrogen-bonded complexes was undertaken to examine the red- and blue-shifting behavior of three model X-H proton donors interacting with a series of Lewis bases: Y = NH3, NCLi, NCH, NCF, C2H2, BF, CO, N2 and Ne ...
Sean A. C. McDowell
doaj   +2 more sources

Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules [PDF]

Acta Physico-Chimica Sinica, 2016
Jing-Si Cao, Crystalline Materials, Beijing , P. R. China, Mei-Ju Wei, Fei-Wu. Chen   +3 more
openaire   +2 more sources

Theoretical B3LYP study on Electronic Structure of Contrast Agent Iopamidol

Acta Chimica Slovenica, 2021
Nonionic low-osmolar contrast agents are thought about safe for intravenous or intra-arterial administration. Iopamidol is one of the contrast agents used for diagnostic clinical computed tomography (CT) protocols last four decades years.
Fatma Genç, Sedat Giray Kandemirli, Fatma Kandemirli   +2 more
doaj   +1 more source

Physical Mechanism of One-Photon Absorption, Two-Photon Absorption, and Electron Circular Dichroism of 1,3,5 Triazine Derivatives Based on Molecular Planarity

Molecules, 2023
We provide a method to regulate intramolecular charge transfer (ICT) through distorting fragment dipole moments based on molecular planarity and intuitively investigate the physical mechanisms of one-photon absorption (OPA), two-photon absorption (TPA ...
Xiangtao Chen, Xiaoyan Shi, Fuming Yang, Xiqing Zhang, Rui Dai, Yan Jia, Ningte Yan, Sixuan Li, Zihan Wang, Zhongzhu Liang   +9 more
doaj   +1 more source

Computational Study of Geometry, Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of 2-Methylimidazole

Sultan Qaboos University Journal for Science, 2016
Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO ...
Mohammad Firoz Khan, Ridwan Bin Rashid, Shahidul M. Islam, Mohammad A. Rashid   +3 more
doaj   +1 more source

“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

Molecules, 2020
In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface.
Deepak Ojha, Thomas D. Kühne
doaj   +1 more source