NBO 6.0: Natural bond orbital analysis program

Abstract

We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel ' 'link-free' ' interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of chemical applications. We sketch the motivation and implementation of program changes and describe newer analysis options with illustrative applications.

Surface Enrichment in Equimolar Mixtures of Non‐Functionalized and Functionalized Imidazolium‐Based Ionic Liquids

“…Structures were fully optimized under no symmetry constraints and maxima and minima have been confirmed by vibrational analysis (one or no imaginary frequencies). NBO analysis employed version 6.0 (not the default version within G09) 66,67. All molecular orbitals have been generated using the Gaussview software at the 0.02 au isosurface 68…”

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium

“…The Natural Population Analysis based on the NaturalB ond Orbitals (NBOs) [32,33] using NBO6 [34,35] was performedw ith densities and Kohn-Sham orbitals calculated with the B3LYP functional and the basis sets given above using Gaussian09. The chargesa re given in the SupportingI nformation.…”

A Monoanionic Arsenide Source: Decarbonylation of the 2‐Arsaethynolate Anion upon Reaction with Bulky Stannylenes

“…The molecular structure of 2 (Figure 2) features a Sn–Sn contact of 3.0396(2) Å, which is well within the range of known Sn−Sn single bonds (Σ r cov =2.80;41 found bond lengths from 2.7685(2) to 3.5496(9) Å),42, 43, 44, 45, 46 but an NBO analysis indicated the absence of a covalent Sn−Sn bond 47. The short Sn–Sn distance nevertheless indicates that there is clearly an interaction between Sn1 and Sn2.…”