{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T01:54:30Z","timestamp":1792115670663,"version":"4.4.0"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2023,3]]},"DOI":"10.1007\/s00894-023-05478-8","type":"journal-article","created":{"date-parts":[[2023,3,2]],"date-time":"2023-03-02T17:02:53Z","timestamp":1677776573000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy"],"prefix":"10.1007","volume":"29","author":[{"given":"Qiong","family":"Wu","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gaojie","family":"Yan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Linghua","family":"Tan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weihua","family":"Zhu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yunping","family":"Zhou","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2023,3,2]]},"reference":[{"key":"5478_CR1","first-page":"609","volume":"28","author":"QR Shi","year":"2020","unstructured":"Shi QR, Su H, Li YQ, Ding N, Zhao CF, Li SH, Pang SP (2020) Synthesis and properties of a heat-resistant biligand energetic metal-organic framework material. Chin J Energ Mater 28:609\u2013617","journal-title":"Chin J Energ Mater"},{"key":"5478_CR2","first-page":"749","volume":"27","author":"XX Zhang","year":"2019","unstructured":"Zhang XX, L\u00fc JY, He W, Chen SW, Yang ZJ, Yan QL (2019) Graphene-templated energetic 5,5\u2032-bistetrazole coordination polymers and their catalytic effects on thermaldecomposition of RDX and AP. Chin J Energ Mater 27:749\u2013758","journal-title":"Chin J Energ Mater"},{"key":"5478_CR3","doi-asserted-by":"publisher","first-page":"15648","DOI":"10.1038\/s41598-019-52232-3","volume":"9","author":"GZ Zhao","year":"2019","unstructured":"Zhao GZ, Li HL, Jia JF, Wu HS, Lu M (2019) Theoretical insights on the high pressure behavior of pentazolate anion complex [Co(H2O)4(N5)2]\u00b74H2O. Sci Rep 9:15648","journal-title":"Sci Rep"},{"key":"5478_CR4","doi-asserted-by":"publisher","first-page":"1269","DOI":"10.1038\/s41467-018-03678-y","volume":"9","author":"CG Sun","year":"2018","unstructured":"Sun CG, Zhang C, Jiang C, Yang C, Du Y, Zhao Y et al (2018) Synthesis of AgN5 and its extended 3D energetic framework. Nat Commun 9:1269","journal-title":"Nat Commun"},{"key":"5478_CR5","doi-asserted-by":"publisher","first-page":"2622","DOI":"10.1002\/ange.201710602","volume":"57","author":"WQ Zhang","year":"2018","unstructured":"Zhang WQ, Wang KC, Li JC, Lin ZE, Song SW, Huang SL et al (2018) Stabilization of the pentazolate anion in a zeolitic architecture with Na20N60 and Na24N60 Nanocages. Angew. Chem Int Ed 57:2622\u20132625","journal-title":"Angew. Chem Int Ed"},{"key":"5478_CR6","doi-asserted-by":"publisher","first-page":"374","DOI":"10.1126\/science.aah3840","volume":"355","author":"C Zhang","year":"2017","unstructured":"Zhang C, Sun CG, Hu BC, Yu CM, Lu M (2017) Synthesis and characterization of the pentazolate anion cyclo-N5- in (N5)6(H3O)3(NH4)4Cl. Science 355:374\u2013376","journal-title":"Science"},{"key":"5478_CR7","doi-asserted-by":"publisher","first-page":"78","DOI":"10.1038\/nature23662","volume":"549","author":"YG Xu","year":"2017","unstructured":"Xu YG, Wang Q, Shen C, Lin QH, Wang PC, Lu M (2017) A series of energetic metal pentazolate hydrates. Nature 549:78\u201381","journal-title":"Nature"},{"key":"5478_CR8","doi-asserted-by":"publisher","first-page":"19581","DOI":"10.1021\/jacs.9b11326","volume":"141","author":"G Zhao","year":"2019","unstructured":"Zhao G, Yin P, Kumar D, Imler GH, Parrish DA, Shreeve M (2019) Bis(3-nitro-1-(trinitromethyl)-1H-1,2,4-triazol-5-yl)methanone:an applicable and very dense green oxidizer. J Am Chem Soc 141:19581\u201319584","journal-title":"J Am Chem Soc"},{"key":"5478_CR9","doi-asserted-by":"publisher","first-page":"8816","DOI":"10.1021\/jacs.7b05158","volume":"139","author":"Q Yu","year":"2017","unstructured":"Yu Q, Yin P, Zhang JH, He CL, Imler GH, Parrish DA, Shreeve M (2017) Pushing the limits of oxygen balance in 1,3,4-oxadiazoles. J Am Chem Soc 139:8816\u20138819","journal-title":"J Am Chem Soc"},{"key":"5478_CR10","first-page":"11934","volume":"136","author":"T Thao","year":"2017","unstructured":"Thao T, Parrish DA, Shreeve M (2017) Tetranitroacetimidic acid: a high oxygen oxidizer and potential replacement for ammonium perchlorate. J Am Chem Soc 136:11934\u201311937","journal-title":"J Am Chem Soc"},{"key":"5478_CR11","doi-asserted-by":"publisher","first-page":"2461","DOI":"10.1039\/C8CC09653H","volume":"55","author":"C Snyder","year":"2019","unstructured":"Snyder C, Wells L, Chavez D, Imler GH, Parrish DA (2019) Polycyclic N-oxides: high performing, low sensitivity energetic materials. Chem Comm 55:2461\u20132464","journal-title":"Chem Comm"},{"key":"5478_CR12","doi-asserted-by":"publisher","first-page":"6062","DOI":"10.1039\/C9CC01777A","volume":"43","author":"Q Wang","year":"2019","unstructured":"Wang Q, Shao YL, Lu M (2019) Amino-tetrazole functionalized fused triazolo-triazine and tetrazolo-triazine energetic materials. Chem Comm 43:6062\u20136065","journal-title":"Chem Comm"},{"key":"5478_CR13","volume-title":"Gaussian","author":"M Frisch","year":"2009","unstructured":"Frisch M, Trucks G, Schlegel HB, Scuseria G, Robb M, Cheeseman J, Scalmani G, Barone V, Mennucci B, Petersson G (2009) Gaussian. Inc, Wallingford"},{"key":"5478_CR14","doi-asserted-by":"publisher","first-page":"2095","DOI":"10.1080\/00268970903156306","volume":"107","author":"P Politzer","year":"2009","unstructured":"Politzer P, Martinez J, Murray JS, Concha MC, Labbe AT (2009) An electrostatic interaction correction for improved crystal density prediction. Mol Phys 107:2095\u201320101","journal-title":"Mol Phys"},{"key":"5478_CR15","first-page":"1","volume":"28","author":"LL Wang","year":"2020","unstructured":"Wang LL, Xiong Y, Xie WY, Niu LL, Zhang CY (2020) Review of crystal density prediction methods for energetic materials. Chin J Energ Mater 28:1\u201312","journal-title":"Chin J Energ Mater"},{"key":"5478_CR16","doi-asserted-by":"publisher","first-page":"1679","DOI":"10.1007\/s00894-010-0692-x","volume":"16","author":"FA Bulat","year":"2010","unstructured":"Bulat FA, Labb\u00e9 AT, Brinck T, Murray JS, Politzer P (2010) Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. J Mol Model 16:1679\u20131691","journal-title":"J Mol Model"},{"key":"5478_CR17","doi-asserted-by":"publisher","first-page":"1583","DOI":"10.1007\/s00894-012-1728-1","volume":"19","author":"Y Shu","year":"2013","unstructured":"Shu Y, Li H, Gao S, Ying X (2013) Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2. J Mol Model 19:1583\u20131590","journal-title":"J Mol Model"},{"key":"5478_CR18","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1063\/1.1667908","volume":"48","author":"MJ Kamlet","year":"1968","unstructured":"Kamlet MJ, Jacobs S (1968) Chemistry of detonations. I. A simple method for calculating detonation properties of C-H-N-O explosives. J Chem Phys 48:23","journal-title":"J Chem Phys"},{"key":"5478_CR19","first-page":"297","volume":"8","author":"P Politzer","year":"2011","unstructured":"Politzer P, Murray JS (2011) Some perspectives on estimating detonation properties of C,H,N,O compounds. Cent Eur J Energ Mater 8:297\u2013302","journal-title":"Cent Eur J Energ Mater"},{"key":"5478_CR20","doi-asserted-by":"publisher","first-page":"1422","DOI":"10.1021\/ja209640k","volume":"134","author":"OS Bushuyev","year":"2012","unstructured":"Bushuyev OS, Brown P, Maiti A, Gee RH, Peterson GR, Weeks BL et al (2012) Ionic polymers as a new structural motif for high-energy-density materials. J Am Chem Soc 134:1422\u20131425","journal-title":"J Am Chem Soc"},{"key":"5478_CR21","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/00268979500100891","volume":"85","author":"JS Murray","year":"1995","unstructured":"Murray JS, Lane P, Politzer P (1995) Relationships between impact sensitivities and molecular surface electrostatic potentials of nitroaromatic and nitroheterocyclic molecules. Mol Phys 85:1\u20138","journal-title":"Mol Phys"},{"key":"5478_CR22","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1080\/00268979809482203","volume":"93","author":"JS Murray","year":"1998","unstructured":"Murray JS, Lane P, Politzer P (1998) Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic molecules. Mol Phys 93:187\u2013194","journal-title":"Mol Phys"},{"key":"5478_CR23","doi-asserted-by":"publisher","first-page":"1770","DOI":"10.1021\/jp012602q","volume":"106","author":"BM Rice","year":"2002","unstructured":"Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106:1770\u20131783","journal-title":"J Phys Chem A"},{"key":"5478_CR24","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1002\/poc.3953","volume":"32","author":"P He","year":"2019","unstructured":"He P, Zhang JG, Wu JT (2019) DFT studies on new family of high-energy density energetic bis(trinitromethyl) azo tetrazoles and triazoles. J Phys Org Chem 32:39\u201353","journal-title":"J Phys Org Chem"},{"key":"5478_CR25","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1002\/poc.3484","volume":"29","author":"P He","year":"2016","unstructured":"He P, Zhang JG, Wang K, Yin X, Zhang TL (2016) Computational studies on two novel energetic nitrogen-rich compounds based on tetrazolone. J Phys Org Chem 29:29\u201334","journal-title":"J Phys Org Chem"},{"key":"5478_CR26","doi-asserted-by":"publisher","first-page":"605","DOI":"10.1016\/j.jhazmat.2008.01.026","volume":"157","author":"WA Trzci\u0144ski","year":"2008","unstructured":"Trzci\u0144ski WA, Cudzi\u0142o S, Chy\u0142ek Z, Szyma\u0144czyk L (2008) Detonation properties of 1,1-diamino-2,2-dinitroethene (DADNE). J Hazard Mater 157:605\u2013612","journal-title":"J Hazard Mater"},{"key":"5478_CR27","first-page":"49","volume":"222","author":"RL Simpson","year":"1997","unstructured":"Simpson RL, Urtiew PA, Ornellas DL, Moody GL, Scribner KJ, Hoffman DM (1997) CL-20 performance exceeds that of HMX and its sensitivity is moderate. Propellants Explos Pyrotech 222:49\u201355","journal-title":"Propellants Explos Pyrotech"},{"key":"5478_CR28","doi-asserted-by":"publisher","first-page":"2333","DOI":"10.1039\/C4DT03131H","volume":"44","author":"YY Feng","year":"2015","unstructured":"Feng YY, Liu XY, Duan LQ, Qi Y, Wei Q, Xie G et al (2015) In situ synthesized 3D heterometallic metal-organic framework (MOF) as a high-energy-density material shows high heat of detonation, good thermostability and insensitivity. Dalton Trans 44:2333\u20132339","journal-title":"Dalton Trans"},{"key":"5478_CR29","first-page":"31","volume":"178","author":"XY Liu","year":"2015","unstructured":"Liu XY, Gao WJ, Sun PP, Su ZY, Chen SP, Wei Q et al (2015) Environmentally friendly high-energy MOFs: crystal structures, thermostability, insensitivity and remarkable detonation performance. Green Chem. 178:31\u201336","journal-title":"Green Chem."},{"key":"5478_CR30","doi-asserted-by":"publisher","first-page":"1706","DOI":"10.1002\/chem.201203610","volume":"19","author":"OS Bushuyev","year":"2013","unstructured":"Bushuyev OS, Peterson GR, Brown P, Maiti A (2013) Metal-organic frameworks (MOFs) as safer, structurally reinforced energetics. Chem Eur J 19:1706\u20131711","journal-title":"Chem Eur J"},{"key":"5478_CR31","doi-asserted-by":"publisher","first-page":"292","DOI":"10.1016\/j.ccr.2015.08.006","volume":"307","author":"S Zhang","year":"2016","unstructured":"Zhang S, Yang Q, Liu XY, Qu XN, Wei Q, Xie G et al (2016) High-energy metal-organic frameworks (HE-MOFs): synthesis, structure and energetic performance. Coord Chem Rev 307:292\u2013312","journal-title":"Coord Chem Rev"},{"key":"5478_CR32","doi-asserted-by":"publisher","first-page":"5877","DOI":"10.1002\/anie.201701659","volume":"56","author":"Z Xu","year":"2017","unstructured":"Xu Z, Cheng G, Yang H, Ju X, Yin P, Zhang J, Shreeve JM (2017) A facile and versatile synthsis of energetic furazan-functionalized 5-nitroimino-1,2,4-triazoles. Angew Chem Int Ed 56:5877\u20135881","journal-title":"Angew Chem Int Ed"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-023-05478-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-023-05478-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-023-05478-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T03:12:18Z","timestamp":1678072338000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-023-05478-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3]]},"references-count":32,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2023,3]]}},"alternative-id":["5478"],"URL":"https:\/\/doi.org\/10.1007\/s00894-023-05478-8","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,3]]},"assertion":[{"value":"15 August 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 February 2023","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"2 March 2023","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"84"}}