Electrostatics for probing lone pairs and their interactions
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25082
Abstract: The value of the molecular electrostatic potential minimum (Vmin) and its topographical features (position, as well as the eigenvalues and eigenvectors of the corresponding Hessian matrix) are recently proposed as the criteria for characterizing a… read more here.
Keywords: lone; lone pair; electrostatics; electrostatics probing ... See more keywords
Lone pairs vs. covalent bonds: conformational effects in bicyclo[3.3.1]nonane derivatives
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1240-z
Abstract: Investigations on the relative energy of two least-strain conformers for bicyclo[3.3.1]nonane 1, bicyclo[3.3.1]nonan-9-one 2, and their heteroanalogues: 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonane 3, 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one 4 were performed using the calculations from the first principles (ab initio, DFT) as well… read more here.
Keywords: bicyclo nonane; pairs covalent; chemistry; bonds conformational ... See more keywords
Chemistry, Structure, and Function of Lone Pairs in Extended Solids.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00741
Abstract: ConspectusThe lone pair has been a known feature of the electronic structure of molecules for over 100 years. Beginning with the pioneering work of Lewis and others that was later developed into useful guidelines for… read more here.
Keywords: lone; lone pair; structure; lone pairs ... See more keywords
Understanding Electron-Phonon Interactions in 3D Lead Halide Perovskites from the Stereochemical Expression of 6s2 Lone Pairs.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c03443
Abstract: The electron-phonon (e-ph) interaction in lead halide perovskites (LHPs) plays a role in a variety of physical phenomena. Unveiling how the local lattice distortion responds to charge carriers is a critical step toward understanding the… read more here.
Keywords: lone; lone pair; lone pairs; halide perovskites ... See more keywords
Electronic implications of organic nitrogen lone pairs in lead iodide perovskites
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Chemistry C"
DOI: 10.1039/c8tc00376a
Abstract: Hybrid halide perovskites composed of protic organic A-site cations are promising materials for the conversion of light into electricity. Polycrystalline technologies are of particular interest because of their desirable processability, but suffer from decreased efficiency… read more here.
Keywords: nitrogen lone; lead iodide; electronic implications; lone pairs ... See more keywords
Nonlinear organic-inorganic halide hybrids containing unprecedented linear [MIX2]- coordination units and quasi-two-dimensional lone pairs.
Sign Up to like & getrecommendations! Published in 2020 at "Chemical communications"
DOI: 10.1039/d0cc01532f
Abstract: Organic-inorganic halide hybrids are rapidly gaining increased attention owing to their remarkable optoelectronic performance. Amongst these, divalent and trivalent metal cations (Pb2+, Sn2+, Bi3+, and Sb3+) usually link to six halogen X atoms and form… read more here.
Keywords: unprecedented linear; organic inorganic; halide hybrids; containing unprecedented ... See more keywords
Ge 4s2 lone pairs and band alignments in GeS and GeSe for photovoltaics
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Materials Chemistry A"
DOI: 10.1039/d1ta05955f
Abstract: GeS and GeSe with Ge 4s2 lone pairs shown in the structure and observed at the top of the valence band using hard and soft X-ray photoelectron spectroscopy combined with density functional theory. read more here.
Keywords: ges gese; 4s2 lone; pairs band; band alignments ... See more keywords