Results 1 to 10 of about 68,378 (315)

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
semanticscholar   +4 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
semanticscholar   +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

Screening and antiscreening in fullerene-like cages: Dipole-field amplification with ionic nanocages

Carbon Trends, 2023
The successful synthesis of endohedral complexes consisting of nanoscale carbon cages that can encapsulate small molecules has been a remarkable accomplishment since these systems are ideal models to investigate how confinement effects can induce changes
Pier Luigi Silvestrelli, S. Subashchandrabose, Abdolvahab Seif, Alberto Ambrosetti   +3 more
doaj   +1 more source

CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions

Minerals, 2023
CO2 is a widespread fluid naturally occurring within the Earth crust or injected in deep strata for technological issues such as Carbon Capture and Storage (CCS). At STP conditions, CO2 is a gas, with a net zero dipole moment.
M. Calcara, Matteo Caricaterra
semanticscholar   +1 more source

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

Enhanced sensitivity of the electron electric dipole moment from YbOH: The role of theory [PDF]

Physical Review A, 2019
The prospect of laser cooling of polyatomic molecules has opened a new avenue in the search for the electric dipole moment of the electron (eEDM). An upper bound on the eEDM would probe new physics arising from beyond the Standard Model of elementary ...
V. S. Prasannaa, N. Shitara, A. Sakurai, M. Abe, B. Das   +4 more
semanticscholar   +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