PMID- 21904813
OWN - NLM
STAT- MEDLINE
DCOM- 20120827
LR  - 20211020
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 18
IP  - 5
DP  - 2012 May
TI  - A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon 
      the formation of the molecule-cation interaction between the nitro group of 
      3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+.
PG  - 2105-15
LID - 10.1007/s00894-011-1229-7 [doi]
AB  - The explosive sensitivity upon the formation of molecule-cation interaction 
      between the nitro group of 3,4-dinitropyrazole (DNP) and H(+), Li(+), Na(+), 
      Be(2+) or Mg(2+) has been investigated using the B3LYP and MP2(full) methods with 
      the 6-311++G** and 6-311++G(2df,2p) basis sets. The bond dissociation energy 
      (BDE) of the C3-N7 trigger bond has also been discussed for the DNP monomer and 
      the corresponding complex. The interaction between the oxygen atom of nitro group 
      and H(+) in DNP...H(+) is partly covalent in nature. The molecule-cation 
      interaction and bond dissociation energy of the C3-N7 trigger bond follow the 
      order of DNP...Be(2+) > DNP...Mg(2+) > DNP...Li(+) > DNP...Na(+). Except for DNP...H(+), 
      the increment of the trigger bond dissociation energy in comparison with the DNP 
      monomer correlates well with the molecule-cation interaction energy, natural 
      charge of the nitro group, electron density rho(BCP(C3-N7)), delocalization energy 
      E(2) and NBO charge transfer. The analyses of atoms in molecules (AIM), natural 
      bond orbital (NBO) and electron density shifts have shown that the electron 
      density of the nitro group shifts toward the C3-N7 trigger bond upon the 
      formation of the molecule-cation interaction. Thus, the trigger bond is 
      strengthened and the sensitivity of DNP is reduced.
FAU - Du, Shan
AU  - Du S
AD  - College of Chemical Engineering and Environment, North University of China, 
      Taiyuan, China.
FAU - Wang, Yong
AU  - Wang Y
FAU - Chen, Li-Zhen
AU  - Chen LZ
FAU - Shi, Wen-Jing
AU  - Shi WJ
FAU - Ren, Fu-de
AU  - Ren FD
FAU - Li, Yong-Xiang
AU  - Li YX
FAU - Wang, Jian-Long
AU  - Wang JL
FAU - Cao, Duan-Lin
AU  - Cao DL
LA  - eng
PT  - Journal Article
DEP - 20110909
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
RN  - 0 (Cations, Divalent)
RN  - 0 (Cations, Monovalent)
RN  - 0 (Explosive Agents)
RN  - 0 (Protons)
RN  - 0 (Pyrazoles)
RN  - 9FN79X2M3F (Lithium)
RN  - 9NEZ333N27 (Sodium)
RN  - I38ZP9992A (Magnesium)
RN  - OW5102UV6N (Beryllium)
RN  - S88TT14065 (Oxygen)
SB  - IM
MH  - Beryllium/*chemistry
MH  - Cations, Divalent
MH  - Cations, Monovalent
MH  - Electrons
MH  - Explosive Agents/*chemistry
MH  - Hydrogen Bonding
MH  - Lithium/*chemistry
MH  - Magnesium/*chemistry
MH  - Models, Molecular
MH  - Oxygen/chemistry
MH  - *Protons
MH  - Pyrazoles/*chemistry
MH  - Quantum Theory
MH  - Sodium/*chemistry
MH  - Thermodynamics
EDAT- 2011/09/10 06:00
MHDA- 2012/08/28 06:00
CRDT- 2011/09/10 06:00
PHST- 2011/05/11 00:00 [received]
PHST- 2011/08/22 00:00 [accepted]
PHST- 2011/09/10 06:00 [entrez]
PHST- 2011/09/10 06:00 [pubmed]
PHST- 2012/08/28 06:00 [medline]
AID - 10.1007/s00894-011-1229-7 [doi]
PST - ppublish
SO  - J Mol Model. 2012 May;18(5):2105-15. doi: 10.1007/s00894-011-1229-7. Epub 2011 
      Sep 9.