Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605511489 | ||
| 003 | CHVBK | ||
| 005 | 20210128100651.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150701xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2732-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2732-z | ||
| 245 | 0 | 0 | |a Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study |h [Elektronische Daten] |c [Todd Alam, Charles Pearce] |
| 520 | 3 | |a The infrared (IR) spectra of micro-hydrated Sarin•(H2O) n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (∼1270 to 1290cm−1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (∼810 to 815cm−1) and the C-O-P vibrational modes (∼995 to 1004cm−1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. The H2O•H2O vibrational modes (∼3450 to 3660cm−1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters. Graphical Abstract Ab initio studies of the infrared signature for micro-hydrated Sarin | |
| 540 | |a Springer-Verlag Berlin Heidelberg (outside the USA), 2015 | ||
| 690 | 7 | |a Ab initio |2 nationallicence | |
| 690 | 7 | |a CWA |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a IR spectra |2 nationallicence | |
| 690 | 7 | |a Micro-hydration |2 nationallicence | |
| 690 | 7 | |a Sarin |2 nationallicence | |
| 690 | 7 | |a Solvent |2 nationallicence | |
| 700 | 1 | |a Alam |D Todd |u Department of Organic Material Science, Sandia National Laboratories, 87185, Albuquerque, NM, USA |4 aut | |
| 700 | 1 | |a Pearce |D Charles |u Department of Organic Material Science, Sandia National Laboratories, 87185, Albuquerque, NM, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-8 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2732-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2732-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Alam |D Todd |u Department of Organic Material Science, Sandia National Laboratories, 87185, Albuquerque, NM, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pearce |D Charles |u Department of Organic Material Science, Sandia National Laboratories, 87185, Albuquerque, NM, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-8 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||