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Commentary on the Models of Electronegativity

Publikováno v: Journal of Chemical Education. 97:3474-3477

The concept of electronegativity is one of the most relevant concepts in the chemical sciences from the second half of the past century. It is used to understand the polarity of bonds, bond dipole ...

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https://doi.org/10.1021/acs.jchemed.0c00512

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Rapid, Scalable Construction of Highly Crystalline Acylhydrazone Two-Dimensional Covalent Organic Frameworks via Dipole-Induced Antiparallel Stacking

Autor: Utkur Mirsaidov, See Wee Chee, Hai-Sen Xu, Jingsi Qiao, Hwa Seob Choi, Wei Yu, Xiaoxu Zhao, Kian Ping Loh, Su Ying Quek, Xing Li

Publikováno v: Journal of the American Chemical Society. 142:4932-4943

Covalent organic frameworks are an emerging class of porous crystalline organic materials that can be designed and synthesized from the bottom up. Despite progress made in synthesizing COFs of diverse topologies, the synthesis methods are often tedio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::837be8529a1604ae9427981b66e2bc85
https://doi.org/10.1021/jacs.0c00553

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Theoretical study on direction of vibrational transition dipole moment of XH stretching vibration in HXD

Autor: Kaito Takahashi

Publikováno v: Chinese Journal of Chemical Physics. 33:13-22

Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode model. In addition, the bond dipole approach, which assumes that the transition dipole moment (TDM) of the XH stretch

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::962d4b39e2267291a9f6fb470901d332
https://doi.org/10.1063/1674-0068/cjcp1910191

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A Peptide Potential Based on a Bond Dipole Representation of Electrostatics

Autor: Yan-Min Li, Xiao-Han Zheng, Chao-Ming Li, Qi Liu, Lei Wang, Qiang Hao, Chang-Sheng Wang

Publikováno v: Processes; Volume 11; Issue 4; Pages: 1291

A potential based on a bond dipole representation of electrostatics is reported for peptides. Different from those popular force fields using atom-centered point-charge or point-multipole to express the electrostatics, our peptide potential uses the

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https://doi.org/10.3390/pr11041291

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Revisiting UF6, NpF6 and PuF6 for bonding and molecular surface analysis within density functional theory: Comparative study at the different theory levels with the same basis set

Autor: Z. Büyükmumcu, F. Selampinar

UF6, NpF6 and PuF6 have been reexamined for their bonding characteristics and molecular surfaces. The bonding properties of these compounds were analyzed by calculating bond orders, partial charges, dipole moments, localized molecular orbitals, and t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::844c617380a153458d2acaa5982a124e
https://avesis.erciyes.edu.tr/publication/details/42bfaf18-4b19-4b33-9120-9e75e1db08d0/oai

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Energy-Level Alignment and Orbital-Selective Femtosecond Charge Transfer Dynamics of Redox-Active Molecules on Au, Ag, and Pt Metal Surfaces

Autor: Liang Cao, Christian A. Nijhuis, Dongchen Qi, Damien Thompson, Xue Chen, Ziyu Zhang

Publikováno v: Journal of physical chemistry C, 125(33), 18474-18482. American Chemical Society
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

Charge transfer (CT) dynamics across metal-molecule interfaces has important implications for performance and function of molecular electronic devices. CT times, on the order of femtoseconds, can be precisely measured using synchrotron-based core-hol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1f7637bdd9c1517a7c051d959ec342d
https://research.utwente.nl/en/publications/5a38aa9e-28cc-413f-9fc8-7db4048665af

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Supporting the Teaching of Infrared Spectroscopy Concepts Using a Physical Model

Autor: Maria T. Oliver-Hoyo, Lyniesha Chanell Wright

Publikováno v: Journal of Chemical Education. 96:1015-1021

A physical model has been designed to help students visualize concepts involved when solving infrared spectra. The physical model uses balls and springs to incorporate the harmonic oscillator model and Hooke’s law to study dynamic vibrations within

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c5ab9f238309069ab7db071e4a88c1ab
https://doi.org/10.1021/acs.jchemed.8b00805

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Density functional study on covalent functionalization of zigzag graphene nanoribbon through l-Phenylalanine and boron doping: Effective nanocarriers in drug delivery applications

Autor: K. Janani, D. John Thiruvadigal

Publikováno v: Applied Surface Science. 449:815-822

The covalent functionalization of zigzag graphene nanoribbon (ZGNR(6,0)) with l -Phenylalanine (C 9 H 11 NO 2 ) was investigated by using the first principles-density functional theory (DFT) calculations. The functionalized complex is named as fZGNR.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3e1f97b440d64305096c48c9cb92a3f1
https://doi.org/10.1016/j.apsusc.2017.12.159

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Structural symmetry breaking in octupolar tetrastyrylpyrazines and their dipole moments in equilibrium ground and Franck-Condon excited state

Autor: Heiner Detert, N.A. Nemkovich, V. Schmitt

Publikováno v: Journal of Photochemistry and Photobiology A: Chemistry. 354:139-146

From electrooptical absorption measurements (EOAM) follows that the dipole moment of octupolar tetrastyrylpyrazines in the equilibrium ground state is large and that the change of dipole moments upon transition to the excited Franck–Condon state is

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https://doi.org/10.1016/j.jphotochem.2017.07.012

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