Event Title

Isomeric Hydrogen Bonding: Natural Bond Orbital Study

Mentor 1

Dr. Mohamed Ayoub

Location

Union Wisconsin Room

Start Date

24-4-2015 2:30 PM

End Date

24-4-2015 3:45 PM

Description

We examine different hydrogen bond isomeric dimers, where Lewis base has more than lone-pair bearing atoms such as carbon monoxide (CO), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), isocyanic acid and dinitrogen oxide (NNO) with different Lewis acids such as hydrogen fluoride (HF), hydrogen chloride (HCl). We employ density functional theory (DFT) with aug-cc-pVTZ basis set with natural bond orbital (NBO) and natural resonance theory (NRT) to obtain all (i) geometrical, (ii) theoretical, and (iii) experimental features for the hydrogen bond.

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Apr 24th, 2:30 PM Apr 24th, 3:45 PM

Isomeric Hydrogen Bonding: Natural Bond Orbital Study

Union Wisconsin Room

We examine different hydrogen bond isomeric dimers, where Lewis base has more than lone-pair bearing atoms such as carbon monoxide (CO), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), isocyanic acid and dinitrogen oxide (NNO) with different Lewis acids such as hydrogen fluoride (HF), hydrogen chloride (HCl). We employ density functional theory (DFT) with aug-cc-pVTZ basis set with natural bond orbital (NBO) and natural resonance theory (NRT) to obtain all (i) geometrical, (ii) theoretical, and (iii) experimental features for the hydrogen bond.