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A molecule will distort in order to maximize symmetry-allowed interactions between the highest occupied molecular orbitals and lowest unoccupied molecular orbitals, and thereby stabilize the HOMOs and destabilize the LUMOs (resulting in the overall stabilization of the molecule). The extent of second-order Jahn-Teller distortion is inversely ...
The second-order perturbation approach was employed by Pearson in 1975 to predict instabilities and distortions in molecular systems; [11] he called it "second-order JTE" (SOJTE). The first explanation of PJT origin of puckering distortion as due to the vibronic coupling to the excited state, was given for the N 3 H 3 2+ radical by Borden ...
The former cage is assembled from a 2:3 ratio of metal (M) and ligand (L), where the metal can be copper, zinc, or cadmium. This cage is homoleptic and assembles into a hexadecanuclear framework. The second cage is assembled from a 4:1:4 ratio of MBF 4, the ligand L p-Ph and the ligand L mes. This cage is heteroleptic and assembles into a ...
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry.It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order.
Molecular recognition can be subdivided into static molecular recognition and dynamic molecular recognition. Static molecular recognition is likened to the interaction between a key and a keyhole; it is a 1:1 type complexation reaction between a host molecule and a guest molecule to form a host–guest complex. To achieve advanced static ...
With the synthesis of the Sc 3 N@C 80 by Harry Dorn and coworkers, the inclusion of a molecule fragment in a fullerene cage had succeeded for the first time. This compound can be prepared by arc-vaporization at temperatures up to 1100 °C of graphite rods packed with scandium(III) oxide iron nitride and graphite powder in a K-H generator in a ...
Host–guest chemistry encompasses the idea of molecular recognition and interactions through non-covalent bonding. Non-covalent bonding is critical in maintaining the 3D structure of large molecules, such as proteins and is involved in many biological processes in which large molecules bind specifically but transiently to one another.
The steric number of a central atom in a molecule is the number of atoms bonded to that central atom, called its coordination number, plus the number of lone pairs of valence electrons on the central atom. [11] In the molecule SF 4, for example, the central sulfur atom has four ligands; the coordination number of sulfur is four. In addition to ...