Understanding the Nonplanarity in Aromatic Metallabenzenes…
网页2018年7月19日 · We herein scrutinize the frontier orbital interactions in both σ and π spaces in a plethora of metallabenzene complexes using extensive density functional theory calculations. Unexpectedly, the nonplanarity in metallabenzenes is found to be hardly related to the π orbitals.
Understanding Nonplanarity in Metallabenzene Complexes
网页2007年3月16日 · The nonplanarity found in metallabenzene complexes has been investigated theoretically via density functional theory (DFT) calculations. A metallabenzene has four occupied π molecular orbitals (8 π electrons) instead of three that benzene has. Our electronic structure analyses show that the extra occupied π …
Theoretical Insight into the Structural Nonplanarity in Aromatic …
网页2020年8月9日 · Abstract. Metalla-aromatics have attracted considerable attention due to their fascinating structural and reactive properties as well as their potential as prospective functional materials. Metallabenzenes and their fused-ring counterparts are significant members of metalla-aromatics, while their crystal structures often display seemly ...
Nonplanar peptide bonds in proteins are common and conserved …
网页2011年12月23日 · Here, empirical analyses of atomic-resolution protein structures reveal that trans peptide groups can vary by more than 25° from planarity and that the true extent of nonplanarity is
Theoretical Insight into the Structural Nonplanarity in ... - PubMed
网页2020年9月3日 · These findings not only provide mechanistic insight into the unexpected geometric distortion in both metallabenzenes and fused-ring metallabenzenes but also pave the way to design and develop bent metalla-aromatics with enhanced metalla-aromaticity, which hold great potential as aromatic functional materials.
A Theoretical Insight into the Structural Nonplanarity in Aromatic ...
网页2020年8月9日 · A σ-control mechanism not only provides an explanation for the commonly observed nonplanarity in metallabenzenes but also points out a novel direction toward the rational design of functional materials with enhanced metalla-aromaticity.
Understanding the Nonplanarity in Aromatic Metallabenzenes: A …
网页2018年8月6日 · We herein scrutinize the frontier orbital interactions in both σ and π spaces in a plethora of metallabenzene complexes using extensive density functional theory calculations. Unexpectedly, the nonplanarity in metallabenzenes is found to be hardly related to the π orbitals.
Understanding nonplanarity in metallabenzene complexes
网页A σ-control mechanism not only provides an explanation for the commonly observed nonplanarity in metallabenzenes but also points out a novel direction toward the rational design of functional materials with enhanced metalla-aromaticity.
Understanding the Nonplanarity in Aromatic Metallabenzenes: A …
网页2018年7月19日 · Unexpectedly, the nonplanarity in metallabenzenes is found to be hardly related to the π orbitals. It is the antibonding interaction between an occupied metal d orbital and the σ orbitals of the...
Nonplanar peptide bonds in proteins are common and conserved …
网页2012年1月10日 · Peptide bonds strongly deviating from planarity are considered very rare features of protein structure that occur for functional reasons. Here, empirical analyses of atomic-resolution protein structures reveal that trans peptide groups can vary by more than 25° from planarity and that the true extent of nonplanarity is underestimated even in 1 ...
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