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678 results

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Page 1
Electron-Pair Distribution in Chemical Bond Formation.
Rodríguez-Mayorga M, Via-Nadal M, Solà M, Ugalde JM, Lopez X, Matito E. Rodríguez-Mayorga M, et al. J Phys Chem A. 2018 Feb 22;122(7):1916-1923. doi: 10.1021/acs.jpca.7b12556. Epub 2018 Feb 12. J Phys Chem A. 2018. PMID: 29381071
The chemical formation process has been studied from relaxation holes, deltah(u), resulting from the difference between the radial intracule density and the nonrelaxed counterpart, which is obtained from atomic radial intracule densities and the pair density constructed fr …
The chemical formation process has been studied from relaxation holes, deltah(u), resulting from the difference between the radial intracule …
Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective.
Zhang Y, Wu X, Su P, Wu W. Zhang Y, et al. J Phys Condens Matter. 2022 May 16;34(29). doi: 10.1088/1361-648X/ac6bd9. J Phys Condens Matter. 2022. PMID: 35487208
In this paper, the nature of electron-pair bonds is explored from an energy decomposition perspective. The recently developed valence bond energy decomposition analysis (VB-EDA) scheme is extended for the classification of electron-pair bonds, which di …
In this paper, the nature of electron-pair bonds is explored from an energy decomposition perspective. The recently developed …
Carbenes as Electron-Pair Donors To CO(2) for C...C Tetrel Bonds and C-C Covalent Bonds.
Del Bene JE, Alkorta I, Elguero J. Del Bene JE, et al. J Phys Chem A. 2017 May 25;121(20):4039-4047. doi: 10.1021/acs.jpca.7b03405. Epub 2017 May 16. J Phys Chem A. 2017. PMID: 28510435 Free article.
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to identify stable complexes and molecules and the transition structures that interconvert them on the potential surfaces of ten singlet carbene bases acting as electron-pair donors to CO(2). The carbene …
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to identify stable complexes and molecules and the transition structures that …
Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system.
Lo R, Manna D, Miriyala VM, Nachtigallová D, Hobza P. Lo R, et al. Phys Chem Chem Phys. 2023 Oct 4;25(38):25961-25964. doi: 10.1039/d3cp03445c. Phys Chem Chem Phys. 2023. PMID: 37727041
Thus, the magnitude of the charge transfer in the Lewis electron-pair system determines the stability trends of dative bonds with varying solvent polarity. ...
Thus, the magnitude of the charge transfer in the Lewis electron-pair system determines the stability trends of dative bonds w …
Quantum Gate Operations on a Spectrally Addressable Photogenerated Molecular Electron Spin-Qubit Pair.
Mao H, Pažėra GJ, Young RM, Krzyaniak MD, Wasielewski MR. Mao H, et al. J Am Chem Soc. 2023 Mar 22;145(11):6585-6593. doi: 10.1021/jacs.3c01243. Epub 2023 Mar 13. J Am Chem Soc. 2023. PMID: 36913602
Sub-nanosecond photodriven electron transfer from a molecular donor to an acceptor can be used to generate a radical pair (RP) having two entangled electron spins in a well-defined pure initial singlet quantum state to serve as a spin-qubit pair (SQP). …
Sub-nanosecond photodriven electron transfer from a molecular donor to an acceptor can be used to generate a radical pair (RP) …
Electron-pair bonding in real space. Is the charge-shift family supported?
Casals-Sainz JL , Jiménez-Grávalos F , Francisco E , Martín Pendás A . Casals-Sainz JL , et al. Chem Commun (Camb). 2019 Apr 25;55(35):5071-5074. doi: 10.1039/c9cc02123j. Chem Commun (Camb). 2019. PMID: 30977752
Charge-shift bonding (CSB) has been introduced as a distinct third family of electron-pair links that adds to the covalent and ionic tradition. However, the full battery of orbital invariant tools provided by modern real space artillery shows that it is diffi …
Charge-shift bonding (CSB) has been introduced as a distinct third family of electron-pair links that adds to the covalent …
Are One-Electron Bonds Any Different from Standard Two-Electron Covalent Bonds?
Sousa DWO, Nascimento MAC. Sousa DWO, et al. Acc Chem Res. 2017 Sep 19;50(9):2264-2272. doi: 10.1021/acs.accounts.7b00260. Epub 2017 Aug 8. Acc Chem Res. 2017. PMID: 28786664
This problem was first analyzed in the 1960s by Ruedenberg, who showed that covalent bonds are the direct result of quantum interference between one-electron states. ...If so, what differences can we expect in the nature of (2c1e) bonds relative to electron- …
This problem was first analyzed in the 1960s by Ruedenberg, who showed that covalent bonds are the direct result of quantum interfere …
Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a(4)sigma(-) states of CH and CF.
Dunning TH Jr, Xu LT. Dunning TH Jr, et al. J Chem Phys. 2022 Aug 28;157(8):084124. doi: 10.1063/5.0104693. J Chem Phys. 2022. PMID: 36049995
We extended our studies of the effect of dynamical electron correlation on the covalent bonds in the AH and AF series (A = B-F) to the recoupled pair bonds in the excited a(4)sigma(-) states of the CH and CF molecules. ...At large R, the shape of E(DEC)(R) cu …
We extended our studies of the effect of dynamical electron correlation on the covalent bonds in the AH and AF series (A = B-F …
Carbenes as Electron-Pair Donors for P C Pnicogen Bonds.
Del Bene JE, Alkorta I, Elguero J. Del Bene JE, et al. Chemphyschem. 2017 Jun 20;18(12):1597-1610. doi: 10.1002/cphc.201700187. Epub 2017 Apr 26. Chemphyschem. 2017. PMID: 28346735
H(2) XP:C(NH(2) )(2) and H(2) XP:C(OH)(2) are stabilized by covalent P-C bonds or P C pnicogen bonds, but co-planar H(2) (CH(3) )P:C(OH)(2) and H(3) P:C(OH)(2) are stabilized by O-H P hydrogen bonds. The H(2) XP:OHC complexes have non-coplanar structures that are also …
H(2) XP:C(NH(2) )(2) and H(2) XP:C(OH)(2) are stabilized by covalent P-C bonds or P C pnicogen bonds, but co-planar H(2) (CH(3) )P: …
Covalent O-H bonds as electron traps in proton-rich rutile TiO2 nanoparticles.
Zhang J, Steigerwald M, Brus L, Friesner RA. Zhang J, et al. Nano Lett. 2014;14(4):1785-9. doi: 10.1021/nl404307n. Epub 2014 Mar 27. Nano Lett. 2014. PMID: 24611728
Here, we present a quantum mechanical investigation on the structures and energetics of proton-induced electron trap states and the thermodynamical barrier heights for the ambipolar diffusion of proton/electron pair using a large cluster model for the computa …
Here, we present a quantum mechanical investigation on the structures and energetics of proton-induced electron trap states and the t …
678 results