Gaussian 16 calculations.

Gaussian 16 calculations

The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in...

N-(4-Methylbenzyl)benzamide (6)

N-(4-Methylbenzyl)ferrocene carboxamide (24)

N-(4-Methylbenzyl)nicotinamide (21)

N-Benzyl-2-phenylacetamide (11)

Gaussian calculations for The thermal reactions took precisely the opposite stereochemical course to that which we had predicted

Ad = equatorial in the six-membered ring transition state, adamantyl group on lithium alkoxide is replaced with smaller substituents

Supplementary Figure 3

1. Excel file which includes all computed data compiled. 2. Cartesian coordinates

Portal project

Portal project

Gaussian 16 calculation of the optical rotation and 13C spectrum.

Portal project

Gaussian 16 calculations. The entropy difference between H3O(+).OH(-).9H2O as a bridged ion pair and separated ions is 188.16 cal/mol/K, or -23.0 in the free energy of separation. This is more or less balanced by the fre energy required to break three strong solvent bridge hydrogen bonds during the separation process. Thus the free energy of the contact ion pair and the solvent-separated ion pairs is approximately the same! The coulomb potential for separating two ions...

Four investigations into hydrogen exchange reactions of indoles

Supplementary Figure 6

β-hydride transfer from lithium alkoxide to aldehydes proceeds via an MPV-type six-membered ring transition state. Structure A is the proposed transition state by Braddock et al. in 2016 whereas structure B is the newly proposed structure using dispersion forces argument that the axial adamantyl group on the aldehyde is stabilised by attractive interaction with the alkyne and such attractive interaction becomes more prominent with increasing bulkiness of the alkyne substituent. As expected, the adamantyl group...

Gaussian 16 calculations at the Coupled-Cluster CCSD level at various basis set levels

Portal project

Portal project

Gaussian calculations for different isomers of I and I-ag+

Recently, we reported the addition of the lithium acetylide of alkyne 1 to adamantanecarboxaldehyde 2 unexpectedly produced quantities of ynone 3 and adamantane methanol 4 (Figure 1).1 We invoked a hydride transfer in a six-membered chair-like transition state (TS A) from the initially formed secondary lithium alkoxide AdCH(C≡CtBu)OLi to still unreacted AdCHO to explain this observation. While the transfer of hydride from LiCCH (e.g., tBuLi)2 and LiNCH (e.g., LDA)3 motifs to carbonyl compounds are well...

Gaussian 16 (Rev C.01) calculations.