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- W2005050455 abstract "Ab initio geometry optimisations of the ground states of CH2NH, CH2NLi and CH2NBeH have been carried out. CH2NH has C S symmetry with a CNH angle of 110°, while CH2NLi and CH2NBeH have C2V symmetry with a linear framework. Positions of attack by H+ and H− were examined and it is predicted that proton addition will occur at N for all three species giving protonation energies of 223, 277 and 232 kcal mol−1 for CH2NH, CH2NLi and CH2NBeH, respectively, while H− addition will occur at C for CH2NH, at Li for CH2NLi and at Be for CH2NBeH. Association via dimerisation and trimerisation is favourable for CH2NLi and CH2BeH, but is unfavourable for CH2NH. The associated compounds are planar with bridging LiN and BeN bonds for (CH2NLi)2,3 and (CH2NBeH)2,3 respectively. The electron distribution within CH2NH can be described in terms of covalent bonding with a slight polarisation of electrons towards nitrogen. For CH2NLi and CH2NBeH the NR bond (R = Li, BeH) is predominantly ionic and this accounts for the differences between CH2NH and CH2NR. Bond indices are used to aid the description of the bonding." @default.
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- W2005050455 date "1986-05-01" @default.
- W2005050455 modified "2023-09-27" @default.
- W2005050455 title "The electronic structure of CH2NH, CH2NLi and CH2NBeH" @default.
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- W2005050455 doi "https://doi.org/10.1016/0166-1280(86)80120-8" @default.
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