AMINES have long been characterized as amphoteric (acting as both donor and acceptor) in terms of their hydrogen-bond interactions in the condensed phase. With the possible exception of (NH_3)_2, however, no gas-phase complexes exhibiting hydrogen-bond donation by ammonia, the 'simplest amine', have been observed. Here we present high-resolution optical and microwave spectra of the benzene–ammonia dimer in the gas phase, which show that the ammonia molecule resides above the benzene plane and undergoes free or nearly free internal rotation. In the vibrationally averaged structure, the C_3 symm
# From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
The Journal of Chemical Physics. Published: 2003-09-08. 164 citations.
## Authors
- A. Daniel Boese (Weizmann Institute of Science): h-index 29; 6,652 citations
- Amalendu Chandra (Ruhr University Bochum): h-index 45; 8,666 citations
- Jan M. L. Martin (Weizmann Institute of Science): h-index 88; 32,610 citations
- Dominik Marx (Ruhr University Bochum): h-index 73; 24,397 citations
## Topics
- Spectroscopy and Quantum Chemical Studies
- Advanced NMR Techniques and Applications
- Advanced Chemical Physics Studies
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# From ab initio quantum chemistry to molecular dynamics:
The delicate case of hydrogen bonding in ammonia
A. Daniel Boese, 1 Amalendu Chandra ∗ , 2 Jan M. L. Martin, 1 and Dominik Marx 2
1
Department of Organic Chemistry, Weizmann Institute of Science, 76100 Reh. ovot, Israel
2
Lehrstuhl f¨ur Theoretische Chemie, Ruhr-Universit¨at Bochum, 44780 Bochum, Germany (Dated: 305335JCP: Received May 15, 2003; Accepted June 18, 2003)
## Abstract
The ammonia dimer (NH3)2 has been investigated using high–level ab initio quantum chemistry methods and density fu
Everything we examined (2)
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